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ASINEX-ZINC00210439

 MMsINC code: MMs00093115
Type: Ionized
Formula: C19H25N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C(C)(C)C
InChI:   InChI=1/C19H24N2O/c1-19(2,3)20-12-14(22)13-21-17-10-6-4-8-15(17)16-9-5-7-11-18(16)21/h4-11,14,20,22H,12-13H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -3.93711  SlogP: 2.7837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663489  Sterimol/B1: 2.85227  Sterimol/B2: 4.18152  Sterimol/B3: 4.7514
  Sterimol/B4: 7.20881  Sterimol/L: 14.8619 
 
 Surface and Volume Properties
  Accessible surface: 571.065  Positive charged surface: 365.368  Negative charged surface: 193.65  Volume: 321.375
  Hydrophobic surface: 486.581  Hydrophilic surface: 84.484
 
 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:


MMs00093114
ASINEX-ZINC00210439