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PUBCHEM-ZINC00610653

 MMsINC code: MMs02712430
Type: Neutral
Formula: C18H17ClN4O
SMILES:   Clc1ccc(cc1)-c1cnn(C(=O)Nc2cc(C)c(cc2)C)c1N
InChI:   InChI=1/C18H17ClN4O/c1-11-3-8-15(9-12(11)2)22-18(24)23-17(20)16(10-21-23)13-4-6-14(19)7-5-13/h3-10H,20H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=122.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.814 g/mol  logS: -5.90797  SlogP: 4.48274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162641  Sterimol/B1: 2.62545  Sterimol/B2: 2.88073  Sterimol/B3: 3.08648
  Sterimol/B4: 5.24548  Sterimol/L: 19.6999 
 
 Surface and Volume Properties
  Accessible surface: 598.309  Positive charged surface: 322.017  Negative charged surface: 276.292  Volume: 316.375
  Hydrophobic surface: 502.629  Hydrophilic surface: 95.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.