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PUBCHEM-ZINC06403748

 MMsINC code: MMs03708358
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(CCC1CCN(C=C1)c1nnc(cc1)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H25N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-10,13,17H,3,11-12,14-15H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=93.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.80671  SlogP: 3.77082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300285  Sterimol/B1: 2.26202  Sterimol/B2: 2.90404  Sterimol/B3: 4.41085
  Sterimol/B4: 7.3847  Sterimol/L: 22.5519 
 
 Surface and Volume Properties
  Accessible surface: 693.052  Positive charged surface: 451.216  Negative charged surface: 241.837  Volume: 368.5
  Hydrophobic surface: 568.684  Hydrophilic surface: 124.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.