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OTAVA-ZINC02678708

 MMsINC code: MMs02579974
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(N\C(=C/c1ccc(cc1)C(C)C)\C(=O)NCCN(C)C)c1ccccc1
InChI:   InChI=1/C23H29N3O2/c1-17(2)19-12-10-18(11-13-19)16-21(23(28)24-14-15-26(3)4)25-22(27)20-8-6-5-7-9-20/h5-13,16-17H,14-15H2,1-4H3,(H,24,28)(H,25,27)/b21-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.4451  SlogP: 3.2587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451033  Sterimol/B1: 2.23569  Sterimol/B2: 4.68852  Sterimol/B3: 4.89715
  Sterimol/B4: 7.92178  Sterimol/L: 19.3393 
 
 Surface and Volume Properties
  Accessible surface: 696.885  Positive charged surface: 481.373  Negative charged surface: 215.512  Volume: 396.75
  Hydrophobic surface: 592.713  Hydrophilic surface: 104.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02579975
OTAVA-ZINC02678708