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IBS-ZINC03999894

 MMsINC code: MMs01873787
Type: Neutral
Formula: C23H33N2+
SMILES:   [NH2+]=C(Nc1ccc(cc1)CC(C)C)C(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C23H32N2/c1-16(2)14-19-6-10-21(11-7-19)18(5)23(24)25-22-12-8-20(9-13-22)15-17(3)4/h6-13,16-18H,14-15H2,1-5H3,(H2,24,25)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.531 g/mol  logS: -7.83364  SlogP: 4.45674  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0444086  Sterimol/B1: 2.66575  Sterimol/B2: 4.55821  Sterimol/B3: 4.98201
  Sterimol/B4: 6.12221  Sterimol/L: 20.8764 
 
 Surface and Volume Properties
  Accessible surface: 689.038  Positive charged surface: 494.457  Negative charged surface: 194.581  Volume: 385.75
  Hydrophobic surface: 552.092  Hydrophilic surface: 136.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01873788
IBS-ZINC03999894