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NCID-ZINC04404007

 MMsINC code: MMs02385004
Type: Ionized
Formula: C23H29Cl3N3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCC[NH+](CCCl)CCCl)C)c2cc1
InChI:   InChI=1/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.864 g/mol  logS: -6.53604  SlogP: 4.9931  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10734  Sterimol/B1: 2.48147  Sterimol/B2: 5.6972  Sterimol/B3: 6.90175
  Sterimol/B4: 9.27133  Sterimol/L: 16.6202 
 
 Surface and Volume Properties
  Accessible surface: 771.564  Positive charged surface: 429.938  Negative charged surface: 334.408  Volume: 443.375
  Hydrophobic surface: 555.607  Hydrophilic surface: 215.957
 
 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: 0
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Parent related molecule:


MMs02385003
NCID-ZINC04404007