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NCID-ZINC01687504

 MMsINC code: MMs02320211
Type: Neutral
Formula: C24H31ClN3+
SMILES:   Clc1cc2nc(cc(NC(CCC[NH+](CC)CC)C)c2cc1)-c1ccccc1
InChI:   InChI=1/C24H30ClN3/c1-4-28(5-2)15-9-10-18(3)26-24-17-22(19-11-7-6-8-12-19)27-23-16-20(25)13-14-21(23)24/h6-8,11-14,16-18H,4-5,9-10,15H2,1-3H3,(H,26,27)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.986 g/mol  logS: -6.15802  SlogP: 5.0605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135033  Sterimol/B1: 2.54669  Sterimol/B2: 3.44014  Sterimol/B3: 7.02141
  Sterimol/B4: 10.6241  Sterimol/L: 18.7205 
 
 Surface and Volume Properties
  Accessible surface: 731.659  Positive charged surface: 453.923  Negative charged surface: 269.509  Volume: 419.5
  Hydrophobic surface: 627.331  Hydrophilic surface: 104.328
 
 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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Ions/Tautomers related molecules


MMs02320212
NCID-ZINC01687504