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CHEMDIV-ZINC06819265

 MMsINC code: MMs01042788
Type: Neutral
Formula: C20H24ClN3O
SMILES:   Clc1cc(ccc1NC(=O)NCCCN1CCc2c(C1)cccc2)C
InChI:   InChI=1/C20H24ClN3O/c1-15-7-8-19(18(21)13-15)23-20(25)22-10-4-11-24-12-9-16-5-2-3-6-17(16)14-24/h2-3,5-8,13H,4,9-12,14H2,1H3,(H2,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.885 g/mol  logS: -4.68783  SlogP: 4.48469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027226  Sterimol/B1: 2.72667  Sterimol/B2: 4.24599  Sterimol/B3: 4.9282
  Sterimol/B4: 4.93416  Sterimol/L: 21.399 
 
 Surface and Volume Properties
  Accessible surface: 661.752  Positive charged surface: 414.719  Negative charged surface: 247.034  Volume: 350.25
  Hydrophobic surface: 598.215  Hydrophilic surface: 63.537
 
 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


MMs01042789
CHEMDIV-ZINC06819265