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CHEMDIV-ZINC06749267

 MMsINC code: MMs01011899
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(N(CC)c1cc(ccc1)CC)c1nc(n2c1CCCCC2)-c1ccc(cc1)C
InChI:   InChI=1/C26H31N3O/c1-4-20-10-9-11-22(18-20)28(5-2)26(30)24-23-12-7-6-8-17-29(23)25(27-24)21-15-13-19(3)14-16-21/h9-11,13-16,18H,4-8,12,17H2,1-3H3

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Potential Energy
Epot(MMFF94)=146.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -7.31806  SlogP: 6.08036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413033  Sterimol/B1: 2.08362  Sterimol/B2: 4.67424  Sterimol/B3: 5.80542
  Sterimol/B4: 6.28526  Sterimol/L: 18.6165 
 
 Surface and Volume Properties
  Accessible surface: 698.155  Positive charged surface: 476.658  Negative charged surface: 221.496  Volume: 417.25
  Hydrophobic surface: 637.084  Hydrophilic surface: 61.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.