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NANOSIN-ZINC03108545

 MMsINC code: MMs02202693
Type: Neutral
Formula: C16H25N2+
SMILES:   [NH2+]=C(N)c1ccc(cc1)C1CCC(CC1)CCC
InChI:   InChI=1/C16H24N2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h8-13H,2-7H2,1H3,(H3,17,18)/p+1/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.39 g/mol  logS: -6.30701  SlogP: 2.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830908  Sterimol/B1: 2.16593  Sterimol/B2: 3.34295  Sterimol/B3: 4.06283
  Sterimol/B4: 6.56014  Sterimol/L: 15.4774 
 
 Surface and Volume Properties
  Accessible surface: 518.365  Positive charged surface: 397.817  Negative charged surface: 120.548  Volume: 277.875
  Hydrophobic surface: 374.735  Hydrophilic surface: 143.63
 
 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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Ions/Tautomers related molecules


MMs02202694
NANOSIN-ZINC03108545