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PUBCHEM-ZINC03762880

 MMsINC code: MMs03074079
Type: Neutral
Formula: C19H22N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1cc(ccc1)C)c1cccnc1
InChI:   InChI=1/C19H22N2O2/c1-14-5-2-6-15(11-14)18(16-7-3-9-20-12-16)21-10-4-8-17(13-21)19(22)23/h2-3,5-7,9,11-12,17-18H,4,8,10,13H2,1H3,(H,22,23)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -2.54471  SlogP: 3.37152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154447  Sterimol/B1: 2.19954  Sterimol/B2: 4.19506  Sterimol/B3: 5.48612
  Sterimol/B4: 7.78415  Sterimol/L: 15.3255 
 
 Surface and Volume Properties
  Accessible surface: 555.039  Positive charged surface: 376.101  Negative charged surface: 178.937  Volume: 314.5
  Hydrophobic surface: 447.875  Hydrophilic surface: 107.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.