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CHEMDIV-ZINC00609297

 MMsINC code: MMs00855613
Type: Neutral
Formula: C18H19N3O
SMILES:   O(C)c1ccc(cc1)-c1c(nn(Cc2ccccc2)c1N)C
InChI:   InChI=1/C18H19N3O/c1-13-17(15-8-10-16(22-2)11-9-15)18(19)21(20-13)12-14-6-4-3-5-7-14/h3-11H,12,19H2,1-2H3

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Potential Energy
Epot(MMFF94)=93.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -4.30512  SlogP: 3.76402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102591  Sterimol/B1: 2.17607  Sterimol/B2: 3.86398  Sterimol/B3: 4.20315
  Sterimol/B4: 7.7347  Sterimol/L: 16.6348 
 
 Surface and Volume Properties
  Accessible surface: 555.177  Positive charged surface: 369.146  Negative charged surface: 186.031  Volume: 299.75
  Hydrophobic surface: 488.434  Hydrophilic surface: 66.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.