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PUBCHEM-ZINC04185067

 MMsINC code: MMs03096967
Type: Neutral
Formula: C31H35N5O3
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)c1ccc(cc1)CC)c1ccccc1)CC(=O)NCCc1nc
ccc1
InChI:   InChI=1/C31H35N5O3/c1-2-24-11-13-25(14-12-24)29(38)34-20-16-31(17-21-34)30(39)35(23-36(31)27-9-4-3-5-10-27)22-28(37)33-19-15-26-8-6-7-18-32-26/h3-14,18H,2,15-17,19-23H2,1H3,(H,33,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.653 g/mol  logS: -5.50593  SlogP: 3.28394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629406  Sterimol/B1: 2.20148  Sterimol/B2: 2.51705  Sterimol/B3: 5.67768
  Sterimol/B4: 15.2556  Sterimol/L: 19.6911 
 
 Surface and Volume Properties
  Accessible surface: 868.79  Positive charged surface: 586.435  Negative charged surface: 282.355  Volume: 515.625
  Hydrophobic surface: 737.105  Hydrophilic surface: 131.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.