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CHEMDIV-ZINC06839028

 MMsINC code: MMs01045280
Type: Neutral
Formula: C19H20N4O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H20N4O2/c1-14-5-6-17-15(12-14)16(21-25-17)13-19(24)23-10-8-22(9-11-23)18-4-2-3-7-20-18/h2-7,12H,8-11,13H2,1H3

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Potential Energy
Epot(MMFF94)=119.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.53007  SlogP: 2.42249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737507  Sterimol/B1: 1.99081  Sterimol/B2: 3.15319  Sterimol/B3: 4.24269
  Sterimol/B4: 7.91128  Sterimol/L: 17.2616 
 
 Surface and Volume Properties
  Accessible surface: 596.051  Positive charged surface: 394.744  Negative charged surface: 197.368  Volume: 323.625
  Hydrophobic surface: 523.555  Hydrophilic surface: 72.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.