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ASINEX-ZINC01432603

 MMsINC code: MMs00254608
Type: Neutral
Formula: C15H20N4O2
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CCNC(=O)C)CC
InChI:   InChI=1/C15H20N4O2/c1-4-15(21)17-11-5-6-13-12(9-11)18-14(19(13)3)7-8-16-10(2)20/h5-6,9H,4,7-8H2,1-3H3,(H,16,20)(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.351 g/mol  logS: -2.15659  SlogP: 1.95957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304488  Sterimol/B1: 2.03274  Sterimol/B2: 3.2894  Sterimol/B3: 3.68112
  Sterimol/B4: 7.51779  Sterimol/L: 18.096 
 
 Surface and Volume Properties
  Accessible surface: 565.219  Positive charged surface: 396.714  Negative charged surface: 168.505  Volume: 284.125
  Hydrophobic surface: 419.068  Hydrophilic surface: 146.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.