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CHEMBRIDGE-ZINC04818434

 MMsINC code: MMs00790773
Type: Neutral
Formula: C20H31N3+2
SMILES:   [NH+]1(CCCCCC1)C1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H29N3/c1-2-6-12-23(11-5-1)18-9-13-22(14-10-18)16-17-15-21-20-8-4-3-7-19(17)20/h3-4,7-8,15,18,21H,1-2,5-6,9-14,16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.489 g/mol  logS: -2.90364  SlogP: 1.4405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941774  Sterimol/B1: 2.54858  Sterimol/B2: 2.81299  Sterimol/B3: 5.34047
  Sterimol/B4: 6.44264  Sterimol/L: 17.1276 
 
 Surface and Volume Properties
  Accessible surface: 592.324  Positive charged surface: 458.279  Negative charged surface: 129.838  Volume: 344.25
  Hydrophobic surface: 512.808  Hydrophilic surface: 79.516
 
 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


MMs00790774
CHEMBRIDGE-ZINC04818434