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PUBCHEM-ZINC04156623

 MMsINC code: MMs03094478
Type: Neutral
Formula: C33H33N3O
SMILES:   O=C(N(Cc1ccccc1)CCc1ccccc1)CC(c1ccccc1C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C33H33N3O/c1-25-17-20-36-31(23-34-32(36)21-25)30(29-16-10-9-11-26(29)2)22-33(37)35(24-28-14-7-4-8-15-28)19-18-27-12-5-3-6-13-27/h3-17,20-21,23,30H,18-19,22,24H2,1-2H3/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.647 g/mol  logS: -6.79622  SlogP: 7.13899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117117  Sterimol/B1: 2.80147  Sterimol/B2: 6.10099  Sterimol/B3: 6.43124
  Sterimol/B4: 8.81916  Sterimol/L: 20.0763 
 
 Surface and Volume Properties
  Accessible surface: 816.537  Positive charged surface: 488.049  Negative charged surface: 328.488  Volume: 506.75
  Hydrophobic surface: 781.003  Hydrophilic surface: 35.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.