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PUBCHEM-ZINC04156716

 MMsINC code: MMs03094494
Type: Neutral
Formula: C31H29N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)NC(c1ccccc1)c1ccccc1)c1n2c(nc1)C=C(C=C2)
C
InChI:   InChI=1/C31H29N3O2/c1-22-17-18-34-27(21-32-29(34)19-22)26(25-15-9-10-16-28(25)36-2)20-30(35)33-31(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-19,21,26,31H,20H2,1-2H3,(H,33,35)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.592 g/mol  logS: -6.4172  SlogP: 6.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205367  Sterimol/B1: 4.22309  Sterimol/B2: 4.50733  Sterimol/B3: 6.4056
  Sterimol/B4: 8.76364  Sterimol/L: 19.2716 
 
 Surface and Volume Properties
  Accessible surface: 802.348  Positive charged surface: 492.302  Negative charged surface: 310.045  Volume: 482.375
  Hydrophobic surface: 766.678  Hydrophilic surface: 35.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.