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NCID-ZINC01590082

 MMsINC code: MMs02245134
Type: Neutral
Formula: C26H33N3+2
SMILES:   [NH+](=C(/Nc1ccc(cc1)C)\C(c1ccccc1)c1ccccc1)/CCC[NH+](C)C
InChI:   InChI=1/C26H31N3/c1-21-15-17-24(18-16-21)28-26(27-19-10-20-29(2)3)25(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-18,25H,10,19-20H2,1-3H3,(H,27,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.571 g/mol  logS: -5.67837  SlogP: 2.25272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161993  Sterimol/B1: 2.38263  Sterimol/B2: 4.35187  Sterimol/B3: 4.92611
  Sterimol/B4: 11.222  Sterimol/L: 16.0851 
 
 Surface and Volume Properties
  Accessible surface: 700.889  Positive charged surface: 508.889  Negative charged surface: 192  Volume: 433.125
  Hydrophobic surface: 634.819  Hydrophilic surface: 66.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs02245135
NCID-ZINC01590082


MMs02245136
NCID-ZINC01590082