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PUBCHEM-ZINC06973489

 MMsINC code: MMs03907769
Type: Neutral
Formula: C31H33N5O6
SMILES:   O1CCCC1CNC(=O)C(N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2c1cccc2)c1ccc(cc
1)C(OC)=O
InChI:   InChI=1/C31H33N5O6/c1-40-24-15-9-21(10-16-24)19-35(28(37)20-36-27-8-4-3-7-26(27)33-34-36)29(30(38)32-18-25-6-5-17-42-25)22-11-13-23(14-12-22)31(39)41-2/h3-4,7-16,25,29H,5-6,17-20H2,1-2H3,(H,32,38)/t25-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 571.634 g/mol  logS: -5.95275  SlogP: 3.9201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190424  Sterimol/B1: 2.43034  Sterimol/B2: 2.96823  Sterimol/B3: 8.22406
  Sterimol/B4: 12.3369  Sterimol/L: 17.0963 
 
 Surface and Volume Properties
  Accessible surface: 903.483  Positive charged surface: 610.294  Negative charged surface: 293.189  Volume: 537.75
  Hydrophobic surface: 750.57  Hydrophilic surface: 152.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.