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ENAMINE-ZINC05938969

 MMsINC code: MMs01648013
Type: Neutral
Formula: C18H27ClN2O
SMILES:   Clc1cc(ccc1)CN(C(C(=O)NCC1CCCCC1)C)C
InChI:   InChI=1/C18H27ClN2O/c1-14(18(22)20-12-15-7-4-3-5-8-15)21(2)13-16-9-6-10-17(19)11-16/h6,9-11,14-15H,3-5,7-8,12-13H2,1-2H3,(H,20,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.88 g/mol  logS: -4.66477  SlogP: 4.1232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511459  Sterimol/B1: 2.04886  Sterimol/B2: 2.97011  Sterimol/B3: 4.77706
  Sterimol/B4: 5.89844  Sterimol/L: 18.5726 
 
 Surface and Volume Properties
  Accessible surface: 598.8  Positive charged surface: 395.343  Negative charged surface: 203.457  Volume: 329.25
  Hydrophobic surface: 542.209  Hydrophilic surface: 56.591
 
 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


MMs01648014
ENAMINE-ZINC05938969