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CHEMDIV-ZINC06744981

 MMsINC code: MMs01008802
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C1N(C(=Nc2n(ncc12)-c1ccc(cc1)C)C)c1ccc(N2CCC(CC2)C)cc1
InChI:   InChI=1/C25H27N5O/c1-17-4-6-22(7-5-17)30-24-23(16-26-30)25(31)29(19(3)27-24)21-10-8-20(9-11-21)28-14-12-18(2)13-15-28/h4-11,16,18H,12-15H2,1-3H3

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Potential Energy
Epot(MMFF94)=177.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -6.05255  SlogP: 5.12732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317253  Sterimol/B1: 2.53332  Sterimol/B2: 3.51389  Sterimol/B3: 3.8318
  Sterimol/B4: 7.48215  Sterimol/L: 22.6159 
 
 Surface and Volume Properties
  Accessible surface: 717.394  Positive charged surface: 466.579  Negative charged surface: 250.815  Volume: 411.75
  Hydrophobic surface: 627.262  Hydrophilic surface: 90.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.