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PUBCHEM-ZINC02007982

 MMsINC code: MMs02847374
Type: Neutral
Formula: C22H26N2O
SMILES:   O1CCc2c(n(c3c2cc(cc3)C)CCCN(C)C)-c2c1cccc2
InChI:   InChI=1/C22H26N2O/c1-16-9-10-20-19(15-16)17-11-14-25-21-8-5-4-7-18(21)22(17)24(20)13-6-12-23(2)3/h4-5,7-10,15H,6,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.7718  SlogP: 4.76969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118663  Sterimol/B1: 2.97746  Sterimol/B2: 3.63874  Sterimol/B3: 4.26251
  Sterimol/B4: 8.91513  Sterimol/L: 14.9566 
 
 Surface and Volume Properties
  Accessible surface: 610.885  Positive charged surface: 451.048  Negative charged surface: 154.764  Volume: 352.5
  Hydrophobic surface: 595.63  Hydrophilic surface: 15.255
 
 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


MMs02847375
PUBCHEM-ZINC02007982