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ENAMINE-ZINC03329575

 MMsINC code: MMs01375767
Type: Neutral
Formula: C23H21N5O2
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccc(cc1)C)CC(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C23H21N5O2/c1-16-6-8-19(9-7-16)28-22-20(12-25-28)23(30)27(15-24-22)14-21(29)26-11-10-17-4-2-3-5-18(17)13-26/h2-9,12,15H,10-11,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=100.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.454 g/mol  logS: -4.93918  SlogP: 3.14759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558457  Sterimol/B1: 2.48536  Sterimol/B2: 4.13326  Sterimol/B3: 4.20372
  Sterimol/B4: 8.30374  Sterimol/L: 20.1558 
 
 Surface and Volume Properties
  Accessible surface: 676.632  Positive charged surface: 418.936  Negative charged surface: 257.696  Volume: 379.25
  Hydrophobic surface: 572.559  Hydrophilic surface: 104.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.