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ENAMINE-ZINC05255555

 MMsINC code: MMs01602109
Type: Neutral
Formula: C22H25N5O2
SMILES:   O=C(Cn1nc(nn1)-c1ccc(cc1)C(C)C)c1ccc(NC(=O)CCC)cc1
InChI:   InChI=1/C22H25N5O2/c1-4-5-21(29)23-19-12-10-17(11-13-19)20(28)14-27-25-22(24-26-27)18-8-6-16(7-9-18)15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H,23,29)

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Potential Energy
Epot(MMFF94)=92.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -6.44518  SlogP: 4.3514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284455  Sterimol/B1: 2.62089  Sterimol/B2: 3.84256  Sterimol/B3: 4.80452
  Sterimol/B4: 5.33916  Sterimol/L: 24.3975 
 
 Surface and Volume Properties
  Accessible surface: 723.352  Positive charged surface: 451.22  Negative charged surface: 272.132  Volume: 386.375
  Hydrophobic surface: 524.379  Hydrophilic surface: 198.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.