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ENAMINE-ZINC02626706

 MMsINC code: MMs01259302
Type: Neutral
Formula: C25H27N3O
SMILES:   O=C(NC(C)C1C2CC(C1)CC2)c1n(nc(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H27N3O/c1-17(22-15-18-12-13-20(22)14-18)26-25(29)24-16-23(19-8-4-2-5-9-19)27-28(24)21-10-6-3-7-11-21/h2-11,16-18,20,22H,12-15H2,1H3,(H,26,29)/t17-,18+,20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.511 g/mol  logS: -7.14778  SlogP: 5.0938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800282  Sterimol/B1: 2.13637  Sterimol/B2: 6.51978  Sterimol/B3: 7.0639
  Sterimol/B4: 7.63595  Sterimol/L: 17.2062 
 
 Surface and Volume Properties
  Accessible surface: 681.674  Positive charged surface: 415.437  Negative charged surface: 266.237  Volume: 394
  Hydrophobic surface: 624.234  Hydrophilic surface: 57.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.