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NCID-ZINC01636572

 MMsINC code: MMs02279888
Type: Ionized
Formula: C19H26NO2+
SMILES:   O(C)c1cc(cc(OC)c1)CC([NH2+]C(C)c1ccccc1)C
InChI:   InChI=1/C19H25NO2/c1-14(20-15(2)17-8-6-5-7-9-17)10-16-11-18(21-3)13-19(12-16)22-4/h5-9,11-15,20H,10H2,1-4H3/p+1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -3.68554  SlogP: 3.05487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302057  Sterimol/B1: 2.57974  Sterimol/B2: 2.8975  Sterimol/B3: 6.14806
  Sterimol/B4: 7.74302  Sterimol/L: 12.2585 
 
 Surface and Volume Properties
  Accessible surface: 551.097  Positive charged surface: 415.703  Negative charged surface: 135.394  Volume: 328.75
  Hydrophobic surface: 487.707  Hydrophilic surface: 63.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02279887
NCID-ZINC01636572