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IBS-ZINC02075138

 MMsINC code: MMs01781581
Type: Neutral
Formula: C26H39N2+
SMILES:   [NH2+]=C(NCC(C)c1ccc(cc1)CC(C)C)C(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C26H38N2/c1-18(2)15-22-7-11-24(12-8-22)20(5)17-28-26(27)21(6)25-13-9-23(10-14-25)16-19(3)4/h7-14,18-21H,15-17H2,1-6H3,(H2,27,28)/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.612 g/mol  logS: -8.04092  SlogP: 4.73794  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03306  Sterimol/B1: 3.07506  Sterimol/B2: 3.6779  Sterimol/B3: 4.02728
  Sterimol/B4: 7.27456  Sterimol/L: 23.6798 
 
 Surface and Volume Properties
  Accessible surface: 773.948  Positive charged surface: 556.33  Negative charged surface: 217.618  Volume: 440.875
  Hydrophobic surface: 616.083  Hydrophilic surface: 157.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs01781582
IBS-ZINC02075138