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CHEMBLOCK-ZINC02503959

 MMsINC code: MMs00532584
Type: Neutral
Formula: C17H19N3O2
SMILES:   O=C1N(CCCn2ccnc2)C(=O)CC1Cc1ccccc1
InChI:   InChI=1/C17H19N3O2/c21-16-12-15(11-14-5-2-1-3-6-14)17(22)20(16)9-4-8-19-10-7-18-13-19/h1-3,5-7,10,13,15H,4,8-9,11-12H2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=22.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -2.15538  SlogP: 2.15737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777818  Sterimol/B1: 2.41911  Sterimol/B2: 3.25562  Sterimol/B3: 3.74685
  Sterimol/B4: 8.08115  Sterimol/L: 15.3736 
 
 Surface and Volume Properties
  Accessible surface: 551.5  Positive charged surface: 371.255  Negative charged surface: 180.246  Volume: 295.25
  Hydrophobic surface: 454.563  Hydrophilic surface: 96.937
 
 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.