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ENAMINE-ZINC05704792

 MMsINC code: MMs01636881
Type: Neutral
Formula: C18H21ClN2O2
SMILES:   Clc1ccc(cc1)CC(=O)NCC(N1CCCC1)c1occc1
InChI:   InChI=1/C18H21ClN2O2/c19-15-7-5-14(6-8-15)12-18(22)20-13-16(17-4-3-11-23-17)21-9-1-2-10-21/h3-8,11,16H,1-2,9-10,12-13H2,(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.831 g/mol  logS: -4.29651  SlogP: 3.52427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060964  Sterimol/B1: 2.46475  Sterimol/B2: 3.24974  Sterimol/B3: 3.64824
  Sterimol/B4: 8.64222  Sterimol/L: 17.8314 
 
 Surface and Volume Properties
  Accessible surface: 604.977  Positive charged surface: 361.229  Negative charged surface: 243.748  Volume: 321.125
  Hydrophobic surface: 563.259  Hydrophilic surface: 41.718
 
 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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Ions/Tautomers related molecules


MMs01636882
ENAMINE-ZINC05704792