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IBS-ZINC06662239

MMsINC code: MMs01962592

Type: Neutral
Formula: C22H37ClN2O
SMILES:   Clc1ccccc1CC(CCNCCCN(C)C)C1CC(OCC1)(C)C
InChI:   InChI=1/C22H37ClN2O/c1-22(2)17-20(11-15-26-22)18(10-13-24-12-7-14-25(3)4)16-19-8-5-6-9-21(19)23/h5-6,8-9,18,20,24H,7,10-17H2,1-4H3/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.004 g/mol  logS: -3.72467  SlogP: 4.63527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886485  Sterimol/B1: 2.52528  Sterimol/B2: 2.83082  Sterimol/B3: 5.79554
  Sterimol/B4: 8.18662  Sterimol/L: 19.47 
 
 Surface and Volume Properties
  Accessible surface: 681.268  Positive charged surface: 514.687  Negative charged surface: 166.581  Volume: 401.75
  Hydrophobic surface: 619.412  Hydrophilic surface: 61.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs01962593
IBS-ZINC06662239