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PUBCHEM-ZINC03637843

MMsINC code: MMs03030225

Type: Neutral
Formula: C15H23ClN2O3
SMILES:   Clc1cc(OC)c(OCC(=O)NCCN(CC)CC)cc1
InChI:   InChI=1/C15H23ClN2O3/c1-4-18(5-2)9-8-17-15(19)11-21-13-7-6-12(16)10-14(13)20-3/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.813 g/mol  logS: -2.94481  SlogP: 2.1854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332288  Sterimol/B1: 2.82794  Sterimol/B2: 3.0568  Sterimol/B3: 4.44617
  Sterimol/B4: 6.663  Sterimol/L: 18.4759 
 
 Surface and Volume Properties
  Accessible surface: 612.52  Positive charged surface: 417.772  Negative charged surface: 194.748  Volume: 304.5
  Hydrophobic surface: 500.762  Hydrophilic surface: 111.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03030226
PUBCHEM-ZINC03637843