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PUBCHEM-ZINC02006255

 MMsINC code: MMs02846384
Type: Neutral
Formula: C20H21NO2
SMILES:   O(C)c1cc-2c(cc1CN1CCCCC1)C(=O)c1c-2cccc1
InChI:   InChI=1/C20H21NO2/c1-23-19-12-17-15-7-3-4-8-16(15)20(22)18(17)11-14(19)13-21-9-5-2-6-10-21/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -4.91455  SlogP: 4.1589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784965  Sterimol/B1: 2.19447  Sterimol/B2: 2.81552  Sterimol/B3: 4.63903
  Sterimol/B4: 8.25107  Sterimol/L: 16.1533 
 
 Surface and Volume Properties
  Accessible surface: 558.345  Positive charged surface: 387.516  Negative charged surface: 158.619  Volume: 309.125
  Hydrophobic surface: 503.388  Hydrophilic surface: 54.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02846385
PUBCHEM-ZINC02006255