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PUBCHEM-ZINC00106443

 MMsINC code: MMs02633020
Type: Neutral
Formula: C18H17N3O2
SMILES:   O(C(=O)c1nc(Nc2cc(ccc2)C)c2c(n1)cccc2)CC
InChI:   InChI=1/C18H17N3O2/c1-3-23-18(22)17-20-15-10-5-4-9-14(15)16(21-17)19-13-8-6-7-12(2)11-13/h4-11H,3H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=94.1382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -5.08068  SlogP: 3.85852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361603  Sterimol/B1: 2.49753  Sterimol/B2: 2.95521  Sterimol/B3: 3.57316
  Sterimol/B4: 10.0491  Sterimol/L: 15.655 
 
 Surface and Volume Properties
  Accessible surface: 576.354  Positive charged surface: 356.245  Negative charged surface: 214.918  Volume: 299.25
  Hydrophobic surface: 467.211  Hydrophilic surface: 109.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.