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VITASM-ZINC04747631

 MMsINC code: MMs03964518
Type: Neutral
Formula: C25H26N2O
SMILES:   O=C1N(C(C)c2ccccc2)C(C2=C1CCCC2)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H26N2O/c1-17(18-10-4-3-5-11-18)27-24(20-13-6-7-14-21(20)25(27)28)22-16-26(2)23-15-9-8-12-19(22)23/h3-5,8-12,15-17,24H,6-7,13-14H2,1-2H3/t17-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -5.321  SlogP: 6.2436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.423217  Sterimol/B1: 2.69916  Sterimol/B2: 5.41893  Sterimol/B3: 7.17164
  Sterimol/B4: 7.38724  Sterimol/L: 12.7137 
 
 Surface and Volume Properties
  Accessible surface: 636.401  Positive charged surface: 422.625  Negative charged surface: 212.687  Volume: 384
  Hydrophobic surface: 591.296  Hydrophilic surface: 45.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.