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PUBCHEM-ZINC03762754

 MMsINC code: MMs03074046
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(C)c1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ncccc1
InChI:   InChI=1/C19H22N2O3/c1-24-16-8-4-6-14(12-16)18(17-9-2-3-10-20-17)21-11-5-7-15(13-21)19(22)23/h2-4,6,8-10,12,15,18H,5,7,11,13H2,1H3,(H,22,23)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -2.27409  SlogP: 3.0717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150081  Sterimol/B1: 2.89014  Sterimol/B2: 4.57062  Sterimol/B3: 4.90647
  Sterimol/B4: 9.26068  Sterimol/L: 13.8066 
 
 Surface and Volume Properties
  Accessible surface: 571.063  Positive charged surface: 410.434  Negative charged surface: 160.629  Volume: 321.75
  Hydrophobic surface: 468.882  Hydrophilic surface: 102.181
 
 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.