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ENAMINE-ZINC02290253

 MMsINC code: MMs01249394
Type: Neutral
Formula: C24H25N5O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3
InChI:   InChI=1/C24H25N5O2/c25-22-20(24(30)26-15-17-9-6-14-31-17)21-23(28-19-11-5-4-10-18(19)27-21)29(22)13-12-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15,25H2,(H,26,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -5.24907  SlogP: 3.58457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622339  Sterimol/B1: 3.14875  Sterimol/B2: 3.58035  Sterimol/B3: 4.93538
  Sterimol/B4: 12.1626  Sterimol/L: 18.3433 
 
 Surface and Volume Properties
  Accessible surface: 733.45  Positive charged surface: 476.526  Negative charged surface: 256.923  Volume: 404.375
  Hydrophobic surface: 604.329  Hydrophilic surface: 129.121
 
 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.