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ASINEX-ZINC01340959

 MMsINC code: MMs00239851
Type: Neutral
Formula: C21H24N4O
SMILES:   OC1CCCN(C1)C=1n2nc(cc2N=C2C=1CCC2)-c1cc(ccc1)C
InChI:   InChI=1/C21H24N4O/c1-14-5-2-6-15(11-14)19-12-20-22-18-9-3-8-17(18)21(25(20)23-19)24-10-4-7-16(26)13-24/h2,5-6,11-12,16,26H,3-4,7-10,13H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=115.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.49887  SlogP: 3.75382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621805  Sterimol/B1: 3.66969  Sterimol/B2: 3.7168  Sterimol/B3: 4.60685
  Sterimol/B4: 6.81541  Sterimol/L: 15.9488 
 
 Surface and Volume Properties
  Accessible surface: 607.906  Positive charged surface: 411.487  Negative charged surface: 196.419  Volume: 347.25
  Hydrophobic surface: 517.282  Hydrophilic surface: 90.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.