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ENAMINE-ZINC03212066

 MMsINC code: MMs01308014
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C1C2C(Nc3n(nc(c3C2c2cc(ccc2)C)C)-c2ccccc2)=CC(C1)(C)C
InChI:   InChI=1/C26H27N3O/c1-16-9-8-10-18(13-16)23-22-17(2)28-29(19-11-6-5-7-12-19)25(22)27-20-14-26(3,4)15-21(30)24(20)23/h5-14,23-24,27H,15H2,1-4H3/t23-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=133.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -5.86247  SlogP: 5.54564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132097  Sterimol/B1: 3.09986  Sterimol/B2: 3.42693  Sterimol/B3: 5.26121
  Sterimol/B4: 9.14412  Sterimol/L: 16.9638 
 
 Surface and Volume Properties
  Accessible surface: 659.798  Positive charged surface: 396.977  Negative charged surface: 262.821  Volume: 400.875
  Hydrophobic surface: 576.564  Hydrophilic surface: 83.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.