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PUBCHEM-ZINC00293448

 MMsINC code: MMs02651107
Type: Neutral
Formula: C21H24N2O
SMILES:   O(C)c1cc(C)c(cc1C)CN1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C21H24N2O/c1-14-11-21(24-3)15(2)10-16(14)12-23-9-8-18-17-6-4-5-7-19(17)22-20(18)13-23/h4-7,10-11,22H,8-9,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.33569  SlogP: 4.88441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138757  Sterimol/B1: 2.55229  Sterimol/B2: 2.88265  Sterimol/B3: 6.05362
  Sterimol/B4: 6.88385  Sterimol/L: 16.5416 
 
 Surface and Volume Properties
  Accessible surface: 596.951  Positive charged surface: 425.725  Negative charged surface: 165.644  Volume: 332.875
  Hydrophobic surface: 554.849  Hydrophilic surface: 42.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02651108
PUBCHEM-ZINC00293448