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CHEMDIV-ZINC06785376

 MMsINC code: MMs01023261
Type: Neutral
Formula: C19H22N4O2
SMILES:   O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)NCc1ncccc1
InChI:   InChI=1/C19H22N4O2/c1-12(2)9-17-19(25)23-16-10-13(6-7-15(16)22-17)18(24)21-11-14-5-3-4-8-20-14/h3-8,10,12,17,22H,9,11H2,1-2H3,(H,21,24)(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -3.9005  SlogP: 3.0567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506506  Sterimol/B1: 2.16186  Sterimol/B2: 2.47807  Sterimol/B3: 4.80383
  Sterimol/B4: 7.20394  Sterimol/L: 17.7988 
 
 Surface and Volume Properties
  Accessible surface: 623.749  Positive charged surface: 404.033  Negative charged surface: 219.715  Volume: 331.25
  Hydrophobic surface: 432.528  Hydrophilic surface: 191.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.