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CHEMDIV-ZINC00245501

 MMsINC code: MMs00845677
Type: Neutral
Formula: C18H22N4O2
SMILES:   O1CCN(CC1)C(CNC(=O)Nc1ccccc1)c1cccnc1
InChI:   InChI=1/C18H22N4O2/c23-18(21-16-6-2-1-3-7-16)20-14-17(15-5-4-8-19-13-15)22-9-11-24-12-10-22/h1-8,13,17H,9-12,14H2,(H2,20,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -2.12732  SlogP: 2.3721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107764  Sterimol/B1: 4.06976  Sterimol/B2: 4.31509  Sterimol/B3: 4.52786
  Sterimol/B4: 5.84033  Sterimol/L: 16.6484 
 
 Surface and Volume Properties
  Accessible surface: 587.124  Positive charged surface: 426.533  Negative charged surface: 160.592  Volume: 318.5
  Hydrophobic surface: 499.187  Hydrophilic surface: 87.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00845678
CHEMDIV-ZINC00245501