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IFLAB-ZINC02500428

 MMsINC code: MMs01992367
Type: Ionized
Formula: C19H25N2O2+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C(CC)CO
InChI:   InChI=1/C19H24N2O2/c1-2-14(13-22)20-11-15(23)12-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)21/h3-10,14-15,20,22-23H,2,11-13H2,1H3/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -3.28192  SlogP: 1.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585598  Sterimol/B1: 2.33914  Sterimol/B2: 4.05647  Sterimol/B3: 4.46562
  Sterimol/B4: 7.83072  Sterimol/L: 15.1119 
 
 Surface and Volume Properties
  Accessible surface: 590.245  Positive charged surface: 393.794  Negative charged surface: 185.13  Volume: 328.75
  Hydrophobic surface: 494.933  Hydrophilic surface: 95.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01992366
IFLAB-ZINC02500428