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NIH-ZINC04437213

 MMsINC code: MMs02535935
Type: Ionized
Formula: C25H27ClN3O2+
SMILES:   Clc1ccc(cc1)-c1oc(C)c(n1)C[NH+]1CC(CCC1)C(=O)N1CCc2c1cccc2
InChI:   InChI=1/C25H26ClN3O2/c1-17-22(27-24(31-17)19-8-10-21(26)11-9-19)16-28-13-4-6-20(15-28)25(30)29-14-12-18-5-2-3-7-23(18)29/h2-3,5,7-11,20H,4,6,12-16H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.963 g/mol  logS: -6.3159  SlogP: 3.95399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585391  Sterimol/B1: 2.22077  Sterimol/B2: 2.39535  Sterimol/B3: 5.8907
  Sterimol/B4: 10.8044  Sterimol/L: 20.2618 
 
 Surface and Volume Properties
  Accessible surface: 745.555  Positive charged surface: 453.345  Negative charged surface: 292.21  Volume: 424
  Hydrophobic surface: 691.386  Hydrophilic surface: 54.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02535934
NIH-ZINC04437213