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PUBCHEM-ZINC02007984

 MMsINC code: MMs02847376
Type: Neutral
Formula: C21H24N2O
SMILES:   O1CCc2c(n(c3c2cccc3)CCCN(C)C)-c2c1cccc2
InChI:   InChI=1/C21H24N2O/c1-22(2)13-7-14-23-19-10-5-3-8-16(19)17-12-15-24-20-11-6-4-9-18(20)21(17)23/h3-6,8-11H,7,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.29788  SlogP: 4.46127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137983  Sterimol/B1: 2.43831  Sterimol/B2: 5.26438  Sterimol/B3: 5.9772
  Sterimol/B4: 7.76157  Sterimol/L: 13.5959 
 
 Surface and Volume Properties
  Accessible surface: 580.716  Positive charged surface: 427.422  Negative charged surface: 148.079  Volume: 334.875
  Hydrophobic surface: 565.838  Hydrophilic surface: 14.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02847377
PUBCHEM-ZINC02007984