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IBS-ZINC05323507

MMsINC code: MMs01939101

Type: Neutral
Formula: C22H25ClN2O2
SMILES:   Clc1ccccc1COc1ccc2c(cccc2)c1CNCCNCCO
InChI:   InChI=1/C22H25ClN2O2/c23-21-8-4-2-6-18(21)16-27-22-10-9-17-5-1-3-7-19(17)20(22)15-25-12-11-24-13-14-26/h1-10,24-26H,11-16H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.907 g/mol  logS: -5.12023  SlogP: 4.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542136  Sterimol/B1: 2.51862  Sterimol/B2: 3.23269  Sterimol/B3: 3.28321
  Sterimol/B4: 13.6264  Sterimol/L: 16.1376 
 
 Surface and Volume Properties
  Accessible surface: 697.507  Positive charged surface: 425.408  Negative charged surface: 261.885  Volume: 377.875
  Hydrophobic surface: 607.059  Hydrophilic surface: 90.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01939102
IBS-ZINC05323507