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ASINEX-ZINC04937034

 MMsINC code: MMs00405766
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1ccccc1NC(=O)NCCCNc1nc2c(cc1C#N)c(cc(c2)C)C
InChI:   InChI=1/C23H25N5O2/c1-15-11-16(2)18-13-17(14-24)22(27-20(18)12-15)25-9-6-10-26-23(29)28-19-7-4-5-8-21(19)30-3/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,25,27)(H2,26,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -5.46971  SlogP: 4.35562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127515  Sterimol/B1: 1.99883  Sterimol/B2: 3.04056  Sterimol/B3: 3.4643
  Sterimol/B4: 10.1927  Sterimol/L: 21.7781 
 
 Surface and Volume Properties
  Accessible surface: 749.329  Positive charged surface: 506.474  Negative charged surface: 237.263  Volume: 398.25
  Hydrophobic surface: 574.919  Hydrophilic surface: 174.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.