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PUBCHEM-ZINC03738947

 MMsINC code: MMs03065581
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0524 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: 0.088259  Sterimol/B1: 3.05071  Sterimol/B2: 4.59849  Sterimol/B3: 4.97274
  Sterimol/B4: 6.04659  Sterimol/L: 17.2634 
 
 Surface and Volume Properties
  Accessible surface: 602.946  Positive charged surface: 452.343  Negative charged surface: 145.845  Volume: 340.75
  Hydrophobic surface: 564.061  Hydrophilic surface: 38.885
 
 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


MMs03065582
PUBCHEM-ZINC03738947