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MAYBRIDGE-ZINC00151283

 MMsINC code: MMs02141758
Type: Neutral
Formula: C19H29N3+2
SMILES:   [NH+]1(CCCCC1)C1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H27N3/c1-4-10-22(11-5-1)17-8-12-21(13-9-17)15-16-14-20-19-7-3-2-6-18(16)19/h2-3,6-7,14,17,20H,1,4-5,8-13,15H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.462 g/mol  logS: -2.70187  SlogP: 1.0504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105937  Sterimol/B1: 2.28662  Sterimol/B2: 2.94619  Sterimol/B3: 4.96004
  Sterimol/B4: 6.58398  Sterimol/L: 16.6065 
 
 Surface and Volume Properties
  Accessible surface: 570.023  Positive charged surface: 437.613  Negative charged surface: 129.446  Volume: 327.625
  Hydrophobic surface: 490.553  Hydrophilic surface: 79.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02141759
MAYBRIDGE-ZINC00151283