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NCID-ZINC01698294

 MMsINC code: MMs02328646
Type: Neutral
Formula: C19H38N2+2
SMILES:   [NH+](CCC[NH+]1CCC2(CC3C(CC2)CCCC3)CC1)(C)C
InChI:   InChI=1/C19H36N2/c1-20(2)12-5-13-21-14-10-19(11-15-21)9-8-17-6-3-4-7-18(17)16-19/h17-18H,3-16H2,1-2H3/p+2/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.527 g/mol  logS: -4.72636  SlogP: 1.1764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557821  Sterimol/B1: 2.71123  Sterimol/B2: 2.74531  Sterimol/B3: 4.54358
  Sterimol/B4: 4.69362  Sterimol/L: 19.0866 
 
 Surface and Volume Properties
  Accessible surface: 594.095  Positive charged surface: 549.282  Negative charged surface: 44.8132  Volume: 346
  Hydrophobic surface: 516.058  Hydrophilic surface: 78.037
 
 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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Ions/Tautomers related molecules


MMs02328647
NCID-ZINC01698294