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CHEMDIV-ZINC06874920

 MMsINC code: MMs01050520
Type: Neutral
Formula: C21H22N2O2
SMILES:   O=C1N(c2c(CC1)cccc2)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H22N2O2/c24-20(22-18-10-5-8-15-6-1-3-9-17(15)18)14-23-19-11-4-2-7-16(19)12-13-21(23)25/h1-4,6-7,9,11,18H,5,8,10,12-14H2,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -4.3881  SlogP: 3.25504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683594  Sterimol/B1: 2.43281  Sterimol/B2: 3.08915  Sterimol/B3: 4.14347
  Sterimol/B4: 7.79503  Sterimol/L: 15.0247 
 
 Surface and Volume Properties
  Accessible surface: 583.344  Positive charged surface: 369.403  Negative charged surface: 213.941  Volume: 330.125
  Hydrophobic surface: 520.008  Hydrophilic surface: 63.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.