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ENAMINE-ZINC03300108

 MMsINC code: MMs01358094
Type: Neutral
Formula: C21H31N2+
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C12CCC(CC2)C(CC)(C)C
InChI:   InChI=1/C21H30N2/c1-4-20(2,3)15-9-12-21(13-10-15)19-17(11-14-22-21)16-7-5-6-8-18(16)23-19/h5-8,15,22-23H,4,9-14H2,1-3H3/p+1/t15-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.493 g/mol  logS: -5.77492  SlogP: 4.42057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761145  Sterimol/B1: 2.90621  Sterimol/B2: 3.71987  Sterimol/B3: 4.61158
  Sterimol/B4: 6.40726  Sterimol/L: 17.2324 
 
 Surface and Volume Properties
  Accessible surface: 564.225  Positive charged surface: 413.936  Negative charged surface: 145.142  Volume: 345.625
  Hydrophobic surface: 480.921  Hydrophilic surface: 83.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01358095
ENAMINE-ZINC03300108