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PUBCHEM-ZINC03738403

 MMsINC code: MMs03065356
Type: Ionized
Formula: C23H30ClN3O+2
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OCC[NH+](CC)CC)ccc1
InChI:   InChI=1/C23H28ClN3O/c1-3-27(4-2)12-13-28-18-7-5-6-16(14-18)22-23-19(10-11-25-22)20-15-17(24)8-9-21(20)26-23/h5-9,14-15,22,25-26H,3-4,10-13H2,1-2H3/p+2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.966 g/mol  logS: -4.80817  SlogP: 2.42917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121448  Sterimol/B1: 3.8694  Sterimol/B2: 4.82413  Sterimol/B3: 5.6729
  Sterimol/B4: 7.23736  Sterimol/L: 18.3695 
 
 Surface and Volume Properties
  Accessible surface: 707.79  Positive charged surface: 475.434  Negative charged surface: 227.334  Volume: 406
  Hydrophobic surface: 591.86  Hydrophilic surface: 115.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03065355
PUBCHEM-ZINC03738403