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CHEMBRIDGE-ZINC04989423

 MMsINC code: MMs00821624
Type: Tautomer
Formula: C19H32N2+2
SMILES:   [NH2+](C1CC(CCC1)C)C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C19H30N2/c1-16-6-5-9-19(14-16)20-18-10-12-21(13-11-18)15-17-7-3-2-4-8-17/h2-4,7-8,16,18-20H,5-6,9-15H2,1H3/p+2/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.479 g/mol  logS: -3.51323  SlogP: 1.6424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107916  Sterimol/B1: 2.19963  Sterimol/B2: 3.09512  Sterimol/B3: 5.73836
  Sterimol/B4: 5.98593  Sterimol/L: 16.497 
 
 Surface and Volume Properties
  Accessible surface: 591.318  Positive charged surface: 462.17  Negative charged surface: 129.148  Volume: 332.375
  Hydrophobic surface: 536.378  Hydrophilic surface: 54.94
 
 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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Parent related molecule:


MMs00821623
CHEMBRIDGE-ZINC04989423