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PUBCHEM-ZINC03738948

 MMsINC code: MMs03065583
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(C)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cc(cc1C)C
InChI:   InChI=1/C21H24N2O2/c1-12-10-13(2)18-16(11-12)14-8-9-22-19(20(14)23-18)15-6-5-7-17(24-3)21(15)25-4/h5-7,10-11,19,22-23H,8-9H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.25512  SlogP: 4.13251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139321  Sterimol/B1: 4.17142  Sterimol/B2: 4.70386  Sterimol/B3: 5.67224
  Sterimol/B4: 7.08215  Sterimol/L: 15.7778 
 
 Surface and Volume Properties
  Accessible surface: 606.303  Positive charged surface: 440.02  Negative charged surface: 160.655  Volume: 339.875
  Hydrophobic surface: 577.886  Hydrophilic surface: 28.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03065584
PUBCHEM-ZINC03738948