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CHEMBLOCK-ZINC02025430

 MMsINC code: MMs00529241
Type: Tautomer
Formula: C16H32N2+2
SMILES:   [NH2+](CCCCCC[NH3+])C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H30N2/c17-5-3-1-2-4-6-18-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15,18H,1-12,17H2/p+2/t13-,14+,15-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.446 g/mol  logS: -2.63362  SlogP: 1.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597395  Sterimol/B1: 2.40012  Sterimol/B2: 3.43441  Sterimol/B3: 4.43215
  Sterimol/B4: 4.90772  Sterimol/L: 17.4597 
 
 Surface and Volume Properties
  Accessible surface: 543.818  Positive charged surface: 489.658  Negative charged surface: 54.1597  Volume: 287.625
  Hydrophobic surface: 440.483  Hydrophilic surface: 103.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00529240
CHEMBLOCK-ZINC02025430