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PUBCHEM-ZINC04157465

 MMsINC code: MMs03094639
Type: Neutral
Formula: C31H29N3O
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)CC(c1ccccc1C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C31H29N3O/c1-22-17-18-34-28(21-32-29(34)19-22)27(26-16-10-9-11-23(26)2)20-30(35)33-31(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-19,21,27,31H,20H2,1-2H3,(H,33,35)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.593 g/mol  logS: -6.84074  SlogP: 6.60242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196161  Sterimol/B1: 3.09452  Sterimol/B2: 4.63164  Sterimol/B3: 6.14699
  Sterimol/B4: 10.5235  Sterimol/L: 18.3423 
 
 Surface and Volume Properties
  Accessible surface: 783.03  Positive charged surface: 453.307  Negative charged surface: 329.723  Volume: 471.75
  Hydrophobic surface: 750.914  Hydrophilic surface: 32.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.