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IBS-ZINC01815694

 MMsINC code: MMs01776713
Type: Ionized
Formula: C23H30Cl2NO+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(C(C)C(O)(CCCC)C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C23H29Cl2NO/c1-4-5-14-23(27)15(2)21(17-6-10-19(24)11-7-17)26-22(16(23)3)18-8-12-20(25)13-9-18/h6-13,15-16,21-22,26-27H,4-5,14H2,1-3H3/p+1/t15-,16-,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.405 g/mol  logS: -6.65027  SlogP: 5.7373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199339  Sterimol/B1: 2.68506  Sterimol/B2: 3.45059  Sterimol/B3: 5.75593
  Sterimol/B4: 11.3277  Sterimol/L: 16.5483 
 
 Surface and Volume Properties
  Accessible surface: 673.289  Positive charged surface: 362.696  Negative charged surface: 310.593  Volume: 405.375
  Hydrophobic surface: 585.956  Hydrophilic surface: 87.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs01776712
IBS-ZINC01815694