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KEYORGANICS-ZINC04105187

 MMsINC code: MMs02122993
Type: Ionized
Formula: C18H32N2O+2
SMILES:   OC(CCCC)C[NH2+]C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C18H30N2O/c1-2-3-9-18(21)14-19-17-10-12-20(13-11-17)15-16-7-5-4-6-8-16/h4-8,17-19,21H,2-3,9-15H2,1H3/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.467 g/mol  logS: -2.88375  SlogP: 0.6148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424581  Sterimol/B1: 3.62068  Sterimol/B2: 3.72667  Sterimol/B3: 3.97284
  Sterimol/B4: 5.2232  Sterimol/L: 19.9977 
 
 Surface and Volume Properties
  Accessible surface: 619.625  Positive charged surface: 484.677  Negative charged surface: 134.949  Volume: 332.25
  Hydrophobic surface: 527.16  Hydrophilic surface: 92.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02122992
KEYORGANICS-ZINC04105187