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NCID-ZINC05845533

 MMsINC code: MMs02506582
Type: Tautomer
Formula: C17H32N2+2
SMILES:   [NH2+](CC1CCC[NH+](C1)C)C1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C17H30N2/c1-19-4-2-3-12(11-19)10-18-17-15-6-13-5-14(8-15)9-16(17)7-13/h12-18H,2-11H2,1H3/p+2/t12-,13-,14+,15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.457 g/mol  logS: -2.53634  SlogP: 0.2992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991963  Sterimol/B1: 2.15235  Sterimol/B2: 3.76096  Sterimol/B3: 3.91833
  Sterimol/B4: 6.64697  Sterimol/L: 14.5189 
 
 Surface and Volume Properties
  Accessible surface: 519.447  Positive charged surface: 468.44  Negative charged surface: 51.007  Volume: 295.75
  Hydrophobic surface: 466.619  Hydrophilic surface: 52.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs02506581
NCID-ZINC05845533