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PUBCHEM-ZINC04157715

 MMsINC code: MMs03094761
Type: Neutral
Formula: C31H29N3O
SMILES:   O=C(NCCC(c1ccccc1)c1ccccc1)CC(c1ccccc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C31H29N3O/c35-31(32-20-19-27(24-12-4-1-5-13-24)25-14-6-2-7-15-25)22-28(26-16-8-3-9-17-26)29-23-33-30-18-10-11-21-34(29)30/h1-18,21,23,27-28H,19-20,22H2,(H,32,35)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.593 g/mol  logS: -6.17422  SlogP: 6.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788801  Sterimol/B1: 2.79288  Sterimol/B2: 4.20373  Sterimol/B3: 4.30983
  Sterimol/B4: 8.37985  Sterimol/L: 20.6889 
 
 Surface and Volume Properties
  Accessible surface: 806.463  Positive charged surface: 477.154  Negative charged surface: 329.309  Volume: 472
  Hydrophobic surface: 750.375  Hydrophilic surface: 56.088
 
 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.