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CHEMBRIDGE-ZINC04741432

 MMsINC code: MMs00782165
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C1CC(Cc2nc(ncc12)NC1CC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H22N4O/c1-23(2)15-7-3-12(4-8-15)13-9-17-16(18(24)10-13)11-20-19(22-17)21-14-5-6-14/h3-4,7-8,11,13-14H,5-6,9-10H2,1-2H3,(H,20,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.39328  SlogP: 3.02957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516884  Sterimol/B1: 2.69489  Sterimol/B2: 3.1373  Sterimol/B3: 4.76169
  Sterimol/B4: 6.45651  Sterimol/L: 19.073 
 
 Surface and Volume Properties
  Accessible surface: 603.648  Positive charged surface: 448.279  Negative charged surface: 155.369  Volume: 325.125
  Hydrophobic surface: 471.955  Hydrophilic surface: 131.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.