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PUBCHEM-ZINC03687161

 MMsINC code: MMs03041873
Type: Ionized
Formula: C25H26ClN2O+
SMILES:   Clc1cc(c2[nH]c(-c3ccccc3Oc3ccccc3)c(c2c1)CCCC[NH3+])C
InChI:   InChI=1/C25H25ClN2O/c1-17-15-18(26)16-22-20(11-7-8-14-27)25(28-24(17)22)21-12-5-6-13-23(21)29-19-9-3-2-4-10-19/h2-6,9-10,12-13,15-16,28H,7-8,11,14,27H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.949 g/mol  logS: -6.85297  SlogP: 6.15359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353633  Sterimol/B1: 5.02611  Sterimol/B2: 5.83001  Sterimol/B3: 5.88631
  Sterimol/B4: 8.40654  Sterimol/L: 14.3383 
 
 Surface and Volume Properties
  Accessible surface: 708.576  Positive charged surface: 436.798  Negative charged surface: 267.502  Volume: 410.375
  Hydrophobic surface: 614.898  Hydrophilic surface: 93.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03041872
PUBCHEM-ZINC03687161