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CHEMDIV-ZINC06916104

 MMsINC code: MMs01061332
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(Nc1cc(cc(c1)C)C)Cc1ccc(NC(=O)N2CCCCc3c2cccc3)cc1
InChI:   InChI=1/C27H29N3O2/c1-19-15-20(2)17-24(16-19)28-26(31)18-21-10-12-23(13-11-21)29-27(32)30-14-6-5-8-22-7-3-4-9-25(22)30/h3-4,7,9-13,15-17H,5-6,8,14,18H2,1-2H3,(H,28,31)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.71277  SlogP: 5.85938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392142  Sterimol/B1: 2.75678  Sterimol/B2: 3.92402  Sterimol/B3: 5.13126
  Sterimol/B4: 6.48475  Sterimol/L: 21.2484 
 
 Surface and Volume Properties
  Accessible surface: 752.764  Positive charged surface: 496.004  Negative charged surface: 256.76  Volume: 430.75
  Hydrophobic surface: 694.396  Hydrophilic surface: 58.368
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.