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PUBCHEM-ZINC06257105

 MMsINC code: MMs03642703
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(C)c1ccccc1C(N1CCCC1C(O)=O)c1ncccc1C
InChI:   InChI=1/C19H22N2O3/c1-13-7-5-11-20-17(13)18(14-8-3-4-10-16(14)24-2)21-12-6-9-15(21)19(22)23/h3-5,7-8,10-11,15,18H,6,9,12H2,1-2H3,(H,22,23)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -2.67808  SlogP: 3.13252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35497  Sterimol/B1: 2.36892  Sterimol/B2: 3.58875  Sterimol/B3: 6.71863
  Sterimol/B4: 7.68774  Sterimol/L: 11.9654 
 
 Surface and Volume Properties
  Accessible surface: 537.831  Positive charged surface: 392.499  Negative charged surface: 145.332  Volume: 320.375
  Hydrophobic surface: 474.538  Hydrophilic surface: 63.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.