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ASINEX-ZINC01379694

 MMsINC code: MMs00252259
Type: Neutral
Formula: C21H24ClN3O2
SMILES:   Clc1ccc(cc1)CCNC(=O)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H24ClN3O2/c22-18-10-8-16(9-11-18)12-13-23-20(26)19-7-4-14-25(19)21(27)24-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,23,26)(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.895 g/mol  logS: -4.55485  SlogP: 3.63927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482822  Sterimol/B1: 3.09047  Sterimol/B2: 3.53302  Sterimol/B3: 4.12859
  Sterimol/B4: 7.76095  Sterimol/L: 20.985 
 
 Surface and Volume Properties
  Accessible surface: 709.012  Positive charged surface: 417.265  Negative charged surface: 291.746  Volume: 372.625
  Hydrophobic surface: 637.201  Hydrophilic surface: 71.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.