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ACROSORGANICS-ZINC03830246

 MMsINC code: MMs00015150
Type: Ionized
Formula: C23H31ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCC[NH+](CC)CC)C)c2cc1
InChI:   InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.974 g/mol  logS: -5.6599  SlogP: 4.5553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104928  Sterimol/B1: 2.19632  Sterimol/B2: 3.11164  Sterimol/B3: 6.89354
  Sterimol/B4: 9.1304  Sterimol/L: 17.3804 
 
 Surface and Volume Properties
  Accessible surface: 689.419  Positive charged surface: 465.112  Negative charged surface: 217.426  Volume: 413.5
  Hydrophobic surface: 580.694  Hydrophilic surface: 108.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00015149
ACROSORGANICS-ZINC03830246