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PHARMEK-ZINC01280438

 MMsINC code: MMs02620724
Type: Ionized
Formula: C27H28ClN2O3+
SMILES:   Clc1ccccc1COc1ccc(cc1OCC)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C27H27ClN2O3/c1-3-32-25-14-17(8-11-24(25)33-16-18-6-4-5-7-22(18)28)26-27-20(12-13-29-26)21-15-19(31-2)9-10-23(21)30-27/h4-11,14-15,26,29-30H,3,12-13,16H2,1-2H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.985 g/mol  logS: -6.47612  SlogP: 5.37837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888859  Sterimol/B1: 2.16029  Sterimol/B2: 2.41594  Sterimol/B3: 6.79775
  Sterimol/B4: 9.9486  Sterimol/L: 21.4599 
 
 Surface and Volume Properties
  Accessible surface: 788.428  Positive charged surface: 526.941  Negative charged surface: 256.416  Volume: 451.375
  Hydrophobic surface: 698.747  Hydrophilic surface: 89.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02620723
PHARMEK-ZINC01280438