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NCID-ZINC04886744

 MMsINC code: MMs02412162
Type: Ionized
Formula: C29H35ClN3O2+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCC[NH+](CC)CC)c3ccc(OC)cc3)c2cc1
InChI:   InChI=1/C29H34ClN3O2/c1-5-33(6-2)17-7-8-26(20-9-12-22(34-3)13-10-20)32-29-24-15-11-21(30)18-28(24)31-27-16-14-23(35-4)19-25(27)29/h9-16,18-19,26H,5-8,17H2,1-4H3,(H,31,32)/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.071 g/mol  logS: -7.15097  SlogP: 6.0122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231766  Sterimol/B1: 3.27731  Sterimol/B2: 4.21594  Sterimol/B3: 8.17286
  Sterimol/B4: 10.7249  Sterimol/L: 16.6108 
 
 Surface and Volume Properties
  Accessible surface: 834.779  Positive charged surface: 567.659  Negative charged surface: 261.704  Volume: 501.625
  Hydrophobic surface: 726.663  Hydrophilic surface: 108.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Parent related molecule:


MMs02412161
NCID-ZINC04886744