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NCID-ZINC04769467

 MMsINC code: MMs02402248
Type: Ionized
Formula: C27H29ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC3(CC[NH+](CC3)C)c3ccccc3)c2cc1
InChI:   InChI=1/C27H28ClN3O/c1-31-14-12-27(13-15-31,19-6-4-3-5-7-19)18-29-26-22-10-8-20(28)16-25(22)30-24-11-9-21(32-2)17-23(24)26/h3-11,16-17H,12-15,18H2,1-2H3,(H,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.002 g/mol  logS: -6.4056  SlogP: 4.7084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174085  Sterimol/B1: 2.15454  Sterimol/B2: 2.72581  Sterimol/B3: 6.31839
  Sterimol/B4: 13.98  Sterimol/L: 15.3819 
 
 Surface and Volume Properties
  Accessible surface: 702.175  Positive charged surface: 465.068  Negative charged surface: 229.301  Volume: 441.875
  Hydrophobic surface: 624.695  Hydrophilic surface: 77.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02402247
NCID-ZINC04769467