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CHEMDIV-ZINC03655870

 MMsINC code: MMs00914998
Type: Ionized
Formula: C19H22NO3+
SMILES:   Oc1ccc(cc1)C1[NH2+]C(C(C)C(=O)C1C)c1ccc(O)cc1
InChI:   InChI=1/C19H21NO3/c1-11-17(13-3-7-15(21)8-4-13)20-18(12(2)19(11)23)14-5-9-16(22)10-6-14/h3-12,17-18,20-22H,1-2H3/p+1/t11-,12+,17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.389 g/mol  logS: -2.79256  SlogP: 2.4895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149483  Sterimol/B1: 2.11831  Sterimol/B2: 3.47552  Sterimol/B3: 5.13788
  Sterimol/B4: 6.34208  Sterimol/L: 15.6299 
 
 Surface and Volume Properties
  Accessible surface: 546.44  Positive charged surface: 328.288  Negative charged surface: 218.152  Volume: 315
  Hydrophobic surface: 371.372  Hydrophilic surface: 175.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00914997
CHEMDIV-ZINC03655870