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NCID-ZINC05807599

 MMsINC code: MMs02497950
Type: Ionized
Formula: C25H35ClN3O+
SMILES:   Clc1ccc2c(nc3c(cc(OC)cc3C)c2NC(CCC[NH+](CC)CC)C)c1C
InChI:   InChI=1/C25H34ClN3O/c1-7-29(8-2)13-9-10-17(4)27-25-20-11-12-22(26)18(5)24(20)28-23-16(3)14-19(30-6)15-21(23)25/h11-12,14-15,17H,7-10,13H2,1-6H3,(H,27,28)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.028 g/mol  logS: -5.98084  SlogP: 5.17214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996663  Sterimol/B1: 4.04014  Sterimol/B2: 6.10186  Sterimol/B3: 6.88387
  Sterimol/B4: 8.36732  Sterimol/L: 18.1599 
 
 Surface and Volume Properties
  Accessible surface: 752.953  Positive charged surface: 522.521  Negative charged surface: 223.53  Volume: 447.5
  Hydrophobic surface: 644.189  Hydrophilic surface: 108.764
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02497949
NCID-ZINC05807599