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NCID-ZINC02048046

 MMsINC code: MMs02379957
Type: Tautomer
Formula: C18H24ClN3
SMILES:   Clc1cc2nccc(NCC3CCN(C3)CCCC)c2cc1
InChI:   InChI=1/C18H24ClN3/c1-2-3-9-22-10-7-14(13-22)12-21-17-6-8-20-18-11-15(19)4-5-16(17)18/h4-6,8,11,14H,2-3,7,9-10,12-13H2,1H3,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.864 g/mol  logS: -3.8732  SlogP: 4.4221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319827  Sterimol/B1: 2.33126  Sterimol/B2: 4.05092  Sterimol/B3: 4.47308
  Sterimol/B4: 5.75095  Sterimol/L: 20.1504 
 
 Surface and Volume Properties
  Accessible surface: 604.402  Positive charged surface: 409.245  Negative charged surface: 189.207  Volume: 321.5
  Hydrophobic surface: 552.539  Hydrophilic surface: 51.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02379956
NCID-ZINC02048046