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NCID-ZINC05648800

 MMsINC code: MMs02483131
Type: Neutral
Formula: C35H40N4O2
SMILES:   O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)N(Cc2ccccc2)C(C)C)cc1)N(Cc1ccccc
1)C(C)C
InChI:   InChI=1/C35H40N4O2/c1-26(2)38(24-30-11-7-5-8-12-30)34(40)36-32-19-15-28(16-20-32)23-29-17-21-33(22-18-29)37-35(41)39(27(3)4)25-31-13-9-6-10-14-31/h5-22,26-27H,23-25H2,1-4H3,(H,36,40)(H,37,41)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.731 g/mol  logS: -8.22054  SlogP: 8.69517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957134  Sterimol/B1: 2.3893  Sterimol/B2: 5.95107  Sterimol/B3: 7.81299
  Sterimol/B4: 8.86773  Sterimol/L: 21.5658 
 
 Surface and Volume Properties
  Accessible surface: 922.885  Positive charged surface: 562.284  Negative charged surface: 360.601  Volume: 566
  Hydrophobic surface: 797.266  Hydrophilic surface: 125.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.