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PUBCHEM-ZINC04745964

 MMsINC code: MMs03165352
Type: Ionized
Formula: C24H30ClN2O2+
SMILES:   Clc1ccc(OCC(=O)N2CC[NH+](CC2)C2CCC(CC2)c2ccccc2)cc1
InChI:   InChI=1/C24H29ClN2O2/c25-21-8-12-23(13-9-21)29-18-24(28)27-16-14-26(15-17-27)22-10-6-20(7-11-22)19-4-2-1-3-5-19/h1-5,8-9,12-13,20,22H,6-7,10-11,14-18H2/p+1/t20-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.969 g/mol  logS: -5.23177  SlogP: 3.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402302  Sterimol/B1: 2.84976  Sterimol/B2: 3.94561  Sterimol/B3: 4.45712
  Sterimol/B4: 6.53786  Sterimol/L: 23.0956 
 
 Surface and Volume Properties
  Accessible surface: 725.325  Positive charged surface: 459.844  Negative charged surface: 265.481  Volume: 416.125
  Hydrophobic surface: 665.566  Hydrophilic surface: 59.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03165351
PUBCHEM-ZINC04745964