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ASINEX-ZINC03902818

 MMsINC code: MMs00293859
Type: Ionized
Formula: C19H29N2O+
SMILES:   OC(Cn1c2c(cccc2)c(C)c1C)C[NH2+]C1CCCCC1
InChI:   InChI=1/C19H28N2O/c1-14-15(2)21(19-11-7-6-10-18(14)19)13-17(22)12-20-16-8-4-3-5-9-16/h6-7,10-11,16-17,20,22H,3-5,8-9,12-13H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.454 g/mol  logS: -3.0538  SlogP: 2.78154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487472  Sterimol/B1: 2.54514  Sterimol/B2: 3.33605  Sterimol/B3: 4.28846
  Sterimol/B4: 7.30054  Sterimol/L: 17.0012 
 
 Surface and Volume Properties
  Accessible surface: 582.892  Positive charged surface: 425.068  Negative charged surface: 152.971  Volume: 328.75
  Hydrophobic surface: 537.411  Hydrophilic surface: 45.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00293858
ASINEX-ZINC03902818