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PUBCHEM-ZINC03737257

 MMsINC code: MMs03064481
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(C)c1cc(C)c(OC)cc1C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C21H24N2O2/c1-12-5-6-17-15(9-12)14-7-8-22-20(21(14)23-17)16-11-18(24-3)13(2)10-19(16)25-4/h5-6,9-11,20,22-23H,7-8H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9809 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: 0.193168  Sterimol/B1: 2.72502  Sterimol/B2: 4.95169  Sterimol/B3: 5.40682
  Sterimol/B4: 6.12146  Sterimol/L: 15.5266 
 
 Surface and Volume Properties
  Accessible surface: 607.61  Positive charged surface: 450.286  Negative charged surface: 151.695  Volume: 340.125
  Hydrophobic surface: 580.488  Hydrophilic surface: 27.122
 
 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


MMs03064482
PUBCHEM-ZINC03737257