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ENAMINE-ZINC03311697

 MMsINC code: MMs01364325
Type: Tautomer
Formula: C14H18ClN3
SMILES:   Clc1cc(N2CCN(CC2)CCC#N)c(cc1)C
InChI:   InChI=1/C14H18ClN3/c1-12-3-4-13(15)11-14(12)18-9-7-17(8-10-18)6-2-5-16/h3-4,11H,2,6-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.772 g/mol  logS: -2.51307  SlogP: 2.6841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101109  Sterimol/B1: 2.08815  Sterimol/B2: 3.23349  Sterimol/B3: 4.1155
  Sterimol/B4: 7.85957  Sterimol/L: 16.0013 
 
 Surface and Volume Properties
  Accessible surface: 499.388  Positive charged surface: 313.159  Negative charged surface: 186.228  Volume: 260.125
  Hydrophobic surface: 407.204  Hydrophilic surface: 92.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01364324
ENAMINE-ZINC03311697