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ASINEX-ZINC02689981

 MMsINC code: MMs00276349
Type: Ionized
Formula: C23H31Cl2N2O+
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)C[NH+](CCCC)CCCC
InChI:   InChI=1/C23H30Cl2N2O/c1-3-5-11-26(12-6-4-2)15-19(28)16-27-22-9-7-17(24)13-20(22)21-14-18(25)8-10-23(21)27/h7-10,13-14,19,28H,3-6,11-12,15-16H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.42 g/mol  logS: -6.64341  SlogP: 5.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587582  Sterimol/B1: 2.32255  Sterimol/B2: 3.24286  Sterimol/B3: 3.98058
  Sterimol/B4: 10.345  Sterimol/L: 16.8894 
 
 Surface and Volume Properties
  Accessible surface: 734.06  Positive charged surface: 430.32  Negative charged surface: 294.694  Volume: 422.5
  Hydrophobic surface: 656.441  Hydrophilic surface: 77.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs00276348
ASINEX-ZINC02689981