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NCID-ZINC01706248

 MMsINC code: MMs02334617
Type: Ionized
Formula: C24H31ClN3O+
SMILES:   Clc1cc2nccc(NCC(CC[NH+](CC)CC)c3ccc(OC)cc3)c2cc1
InChI:   InChI=1/C24H30ClN3O/c1-4-28(5-2)15-13-19(18-6-9-21(29-3)10-7-18)17-27-23-12-14-26-24-16-20(25)8-11-22(23)24/h6-12,14,16,19H,4-5,13,15,17H2,1-3H3,(H,26,27)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.985 g/mol  logS: -4.98817  SlogP: 4.4073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086859  Sterimol/B1: 2.47602  Sterimol/B2: 3.55825  Sterimol/B3: 5.49956
  Sterimol/B4: 9.24736  Sterimol/L: 19.3564 
 
 Surface and Volume Properties
  Accessible surface: 732.836  Positive charged surface: 492.09  Negative charged surface: 235.595  Volume: 426.5
  Hydrophobic surface: 639.113  Hydrophilic surface: 93.723
 
 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:


MMs02334616
NCID-ZINC01706248