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PUBCHEM-ZINC05308830

 MMsINC code: MMs03236470
Type: Neutral
Formula: C23H29N3O
SMILES:   O(\C(\n1nnc2c1cccc2)=C(\C(CCCCC)c1ccccc1)/C)CC
InChI:   InChI=1/C23H29N3O/c1-4-6-8-15-20(19-13-9-7-10-14-19)18(3)23(27-5-2)26-22-17-12-11-16-21(22)24-25-26/h7,9-14,16-17,20H,4-6,8,15H2,1-3H3/b23-18-/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=111.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -6.44849  SlogP: 6.0204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146581  Sterimol/B1: 3.22819  Sterimol/B2: 3.29884  Sterimol/B3: 5.97954
  Sterimol/B4: 8.67528  Sterimol/L: 18.2255 
 
 Surface and Volume Properties
  Accessible surface: 666.947  Positive charged surface: 420.784  Negative charged surface: 246.163  Volume: 385.625
  Hydrophobic surface: 573.867  Hydrophilic surface: 93.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.