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NCID-ZINC01592047

 MMsINC code: MMs02246610
Type: Tautomer
Formula: C19H26ClN3
SMILES:   Clc1cc2nccc(NC3CCC(N(CC)CC)CC3)c2cc1
InChI:   InChI=1/C19H26ClN3/c1-3-23(4-2)16-8-6-15(7-9-16)22-18-11-12-21-19-13-14(20)5-10-17(18)19/h5,10-13,15-16H,3-4,6-9H2,1-2H3,(H,21,22)/t15-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.891 g/mol  logS: -4.0124  SlogP: 4.9531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467485  Sterimol/B1: 2.21994  Sterimol/B2: 2.72568  Sterimol/B3: 4.42454
  Sterimol/B4: 7.26274  Sterimol/L: 18.1058 
 
 Surface and Volume Properties
  Accessible surface: 592.217  Positive charged surface: 379.639  Negative charged surface: 206.823  Volume: 335.125
  Hydrophobic surface: 518.96  Hydrophilic surface: 73.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02246609
NCID-ZINC01592047