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CHEMDIV-ZINC06752411

 MMsINC code: MMs01015621
Type: Neutral
Formula: C19H22N4O2
SMILES:   Oc1nncc2c1n(c1c2cccc1)C(CC)C(=O)NC1CCCC1
InChI:   InChI=1/C19H22N4O2/c1-2-15(18(24)21-12-7-3-4-8-12)23-16-10-6-5-9-13(16)14-11-20-22-19(25)17(14)23/h5-6,9-12,15H,2-4,7-8H2,1H3,(H,21,24)(H,22,25)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -3.75693  SlogP: 3.3955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145231  Sterimol/B1: 2.50506  Sterimol/B2: 4.23628  Sterimol/B3: 6.48518
  Sterimol/B4: 6.50308  Sterimol/L: 15.29 
 
 Surface and Volume Properties
  Accessible surface: 561.132  Positive charged surface: 351.617  Negative charged surface: 199.684  Volume: 326.625
  Hydrophobic surface: 445.139  Hydrophilic surface: 115.993
 
 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.