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CHEMDIV-ZINC06737962

 MMsINC code: MMs01006236
Type: Neutral
Formula: C23H25N3O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCO)cc2N1CC(CC(C1)C)C
InChI:   InChI=1/C23H25N3O3/c1-13-9-14(2)12-26(11-13)18-10-17(24-7-8-27)19-20-21(18)25-29-23(20)16-6-4-3-5-15(16)22(19)28/h3-6,10,13-14,24,27H,7-9,11-12H2,1-2H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=200.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.37942  SlogP: 3.9257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839465  Sterimol/B1: 2.45121  Sterimol/B2: 3.1306  Sterimol/B3: 6.05791
  Sterimol/B4: 9.73875  Sterimol/L: 16.6819 
 
 Surface and Volume Properties
  Accessible surface: 647.52  Positive charged surface: 447.48  Negative charged surface: 194.389  Volume: 373.125
  Hydrophobic surface: 481.017  Hydrophilic surface: 166.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.