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ENAMINE-ZINC02645141

 MMsINC code: MMs01271603
Type: Neutral
Formula: C18H21ClN2O
SMILES:   Clc1ccc(cc1)CC(=O)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C18H21ClN2O/c1-21(2)17(15-6-4-3-5-7-15)13-20-18(22)12-14-8-10-16(19)11-9-14/h3-11,17H,12-13H2,1-2H3,(H,20,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.832 g/mol  logS: -3.99256  SlogP: 3.39707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097111  Sterimol/B1: 2.14823  Sterimol/B2: 3.72289  Sterimol/B3: 5.40878
  Sterimol/B4: 5.46404  Sterimol/L: 17.6681 
 
 Surface and Volume Properties
  Accessible surface: 587.717  Positive charged surface: 364.069  Negative charged surface: 223.648  Volume: 314.375
  Hydrophobic surface: 549.481  Hydrophilic surface: 38.236
 
 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


MMs01271604
ENAMINE-ZINC02645141