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CHEMBRIDGE-ZINC02861003

 MMsINC code: MMs00728356
Type: Neutral
Formula: C19H22ClN3O
SMILES:   Clc1ccc(NC(=O)NCCCN2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C19H22ClN3O/c20-17-6-8-18(9-7-17)22-19(24)21-11-3-12-23-13-10-15-4-1-2-5-16(15)14-23/h1-2,4-9H,3,10-14H2,(H2,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.858 g/mol  logS: -4.21391  SlogP: 4.17627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300213  Sterimol/B1: 3.26485  Sterimol/B2: 3.27776  Sterimol/B3: 3.42605
  Sterimol/B4: 5.88886  Sterimol/L: 21.6677 
 
 Surface and Volume Properties
  Accessible surface: 633.779  Positive charged surface: 388.847  Negative charged surface: 244.932  Volume: 335
  Hydrophobic surface: 563.23  Hydrophilic surface: 70.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00728357
CHEMBRIDGE-ZINC02861003