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MAYBRIDGE-ZINC01032912

 MMsINC code: MMs02150036
Type: Ionized
Formula: C22H27N4O+
SMILES:   O(CC)c1ccccc1N1CC[NH+](CC1)Cc1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C22H26N4O/c1-2-27-21-11-7-6-10-20(21)26-14-12-25(13-15-26)17-19-16-23-24-22(19)18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3,(H,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -4.31134  SlogP: 2.6469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123533  Sterimol/B1: 2.37108  Sterimol/B2: 4.00381  Sterimol/B3: 4.56159
  Sterimol/B4: 8.81938  Sterimol/L: 14.8243 
 
 Surface and Volume Properties
  Accessible surface: 625.037  Positive charged surface: 440.45  Negative charged surface: 184.588  Volume: 375.875
  Hydrophobic surface: 503.242  Hydrophilic surface: 121.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs02150035
MAYBRIDGE-ZINC01032912