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ASINEX-ZINC03902207

 MMsINC code: MMs00293739
Type: Ionized
Formula: C16H28N2O+2
SMILES:   O(C)c1ccc(cc1)C[NH2+]C1CC([NH+](CC1C)C)C
InChI:   InChI=1/C16H26N2O/c1-12-11-18(3)13(2)9-16(12)17-10-14-5-7-15(19-4)8-6-14/h5-8,12-13,16-17H,9-11H2,1-4H3/p+2/t12-,13+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.413 g/mol  logS: -2.10623  SlogP: 0.3366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570486  Sterimol/B1: 2.22101  Sterimol/B2: 3.35323  Sterimol/B3: 3.61373
  Sterimol/B4: 7.42646  Sterimol/L: 17.3434 
 
 Surface and Volume Properties
  Accessible surface: 550.286  Positive charged surface: 443.81  Negative charged surface: 106.476  Volume: 298.5
  Hydrophobic surface: 457.921  Hydrophilic surface: 92.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs00293738
ASINEX-ZINC03902207