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PUBCHEM-ZINC03690646

 MMsINC code: MMs03043755
Type: Ionized
Formula: C19H24NO2+
SMILES:   Oc1cc2c(cc1O)CC[NH2+]C2c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H23NO2/c1-19(2,3)14-6-4-12(5-7-14)18-15-11-17(22)16(21)10-13(15)8-9-20-18/h4-7,10-11,18,20-22H,8-9H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.406 g/mol  logS: -4.34844  SlogP: 2.69967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101188  Sterimol/B1: 3.20596  Sterimol/B2: 4.17721  Sterimol/B3: 4.6535
  Sterimol/B4: 6.49103  Sterimol/L: 14.5925 
 
 Surface and Volume Properties
  Accessible surface: 547.804  Positive charged surface: 393.453  Negative charged surface: 154.351  Volume: 310.375
  Hydrophobic surface: 381.095  Hydrophilic surface: 166.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03043754
PUBCHEM-ZINC03690646