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CHEMDIV-ZINC07006012

 MMsINC code: MMs01071169
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C(NC(CC)C)c1cnn(c1-n1cccc1)-c1cc(ccc1)C
InChI:   InChI=1/C19H22N4O/c1-4-15(3)21-18(24)17-13-20-23(16-9-7-8-14(2)12-16)19(17)22-10-5-6-11-22/h5-13,15H,4H2,1-3H3,(H,21,24)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.48738  SlogP: 3.49972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598468  Sterimol/B1: 2.29965  Sterimol/B2: 3.05413  Sterimol/B3: 5.17841
  Sterimol/B4: 7.97339  Sterimol/L: 16.419 
 
 Surface and Volume Properties
  Accessible surface: 590.866  Positive charged surface: 369.34  Negative charged surface: 221.526  Volume: 330.125
  Hydrophobic surface: 492.886  Hydrophilic surface: 97.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.