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CHEMDIV-ZINC06750835

 MMsINC code: MMs01013648
Type: Neutral
Formula: C21H24N2O
SMILES:   O(C)c1ccc(cc1-c1cc2c(nc1)cccc2)CN(C(C)C)C
InChI:   InChI=1/C21H24N2O/c1-15(2)23(3)14-16-9-10-21(24-4)19(11-16)18-12-17-7-5-6-8-20(17)22-13-18/h5-13,15H,14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.97605  SlogP: 5.017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821706  Sterimol/B1: 2.8407  Sterimol/B2: 2.86565  Sterimol/B3: 4.21822
  Sterimol/B4: 8.78316  Sterimol/L: 16.6797 
 
 Surface and Volume Properties
  Accessible surface: 604.768  Positive charged surface: 424.053  Negative charged surface: 170.742  Volume: 338.125
  Hydrophobic surface: 537.152  Hydrophilic surface: 67.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01013649
CHEMDIV-ZINC06750835