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PUBCHEM-ZINC03955868

 MMsINC code: MMs03085356
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C(N1CC2(CCC1)CCN(C2)c1ncccc1)c1ccncc1
InChI:   InChI=1/C19H22N4O/c24-18(16-5-10-20-11-6-16)23-12-3-7-19(15-23)8-13-22(14-19)17-4-1-2-9-21-17/h1-2,4-6,9-11H,3,7-8,12-15H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=130.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -1.79563  SlogP: 2.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853941  Sterimol/B1: 3.52882  Sterimol/B2: 3.59254  Sterimol/B3: 3.69711
  Sterimol/B4: 6.93975  Sterimol/L: 15.6066 
 
 Surface and Volume Properties
  Accessible surface: 555.322  Positive charged surface: 412.984  Negative charged surface: 142.337  Volume: 319.5
  Hydrophobic surface: 491.996  Hydrophilic surface: 63.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.