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ENAMINE-ZINC02290279

 MMsINC code: MMs01249398
Type: Neutral
Formula: C23H23N5O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3
InChI:   InChI=1/C23H23N5O2/c24-21-19(23(29)25-13-16-9-6-12-30-16)20-22(27-18-11-5-4-10-17(18)26-20)28(21)14-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14,24H2,(H,25,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -5.1876  SlogP: 3.3902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128191  Sterimol/B1: 2.37636  Sterimol/B2: 2.56322  Sterimol/B3: 6.35712
  Sterimol/B4: 11.6411  Sterimol/L: 16.0681 
 
 Surface and Volume Properties
  Accessible surface: 692.867  Positive charged surface: 449.467  Negative charged surface: 243.4  Volume: 384.625
  Hydrophobic surface: 560.125  Hydrophilic surface: 132.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.