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PUBCHEM-ZINC03737836

 MMsINC code: MMs03064917
Type: Neutral
Formula: C21H24N2O
SMILES:   O(C)c1cc(CC)c(cc1)C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C21H24N2O/c1-4-14-12-15(24-3)6-7-16(14)20-21-17(9-10-22-20)18-11-13(2)5-8-19(18)23-21/h5-8,11-12,20,22-23H,4,9-10H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -5.03341  SlogP: 4.37786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222469  Sterimol/B1: 2.46387  Sterimol/B2: 3.56357  Sterimol/B3: 6.29243
  Sterimol/B4: 6.84315  Sterimol/L: 16.1539 
 
 Surface and Volume Properties
  Accessible surface: 585.021  Positive charged surface: 406.419  Negative charged surface: 172.811  Volume: 332
  Hydrophobic surface: 531.079  Hydrophilic surface: 53.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03064918
PUBCHEM-ZINC03737836