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PUBCHEM-ZINC03745666

 MMsINC code: MMs03068035
Type: Neutral
Formula: C21H25NO2
SMILES:   OC(=O)C1N(CCC1)C(c1cc(ccc1C)C)c1ccccc1C
InChI:   InChI=1/C21H25NO2/c1-14-10-11-16(3)18(13-14)20(17-8-5-4-7-15(17)2)22-12-6-9-19(22)21(23)24/h4-5,7-8,10-11,13,19-20H,6,9,12H2,1-3H3,(H,23,24)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.99421  SlogP: 4.34576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.390956  Sterimol/B1: 3.48224  Sterimol/B2: 5.13904  Sterimol/B3: 5.21206
  Sterimol/B4: 6.17087  Sterimol/L: 12.4442 
 
 Surface and Volume Properties
  Accessible surface: 542.835  Positive charged surface: 355.545  Negative charged surface: 187.291  Volume: 333.125
  Hydrophobic surface: 480.597  Hydrophilic surface: 62.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.