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NCID-ZINC01559075

 MMsINC code: MMs02221933
Type: Neutral
Formula: C15H21Cl2N
SMILES:   Clc1cc(ccc1Cl)CC1NC1CCCCCC
InChI:   InChI=1/C15H21Cl2N/c1-2-3-4-5-6-14-15(18-14)10-11-7-8-12(16)13(17)9-11/h7-9,14-15,18H,2-6,10H2,1H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.246 g/mol  logS: -5.39413  SlogP: 4.84667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0330686  Sterimol/B1: 3.27185  Sterimol/B2: 3.62909  Sterimol/B3: 4.03339
  Sterimol/B4: 4.03773  Sterimol/L: 19.4921 
 
 Surface and Volume Properties
  Accessible surface: 571.024  Positive charged surface: 338.22  Negative charged surface: 232.804  Volume: 285.125
  Hydrophobic surface: 512.466  Hydrophilic surface: 58.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02221934
NCID-ZINC01559075