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CHEMDIV-ZINC02694295

 MMsINC code: MMs00884666
Type: Neutral
Formula: C24H29N3O2
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2)C)C(N=C1c1ccc(cc1)C(C)(C)C)(C)C
InChI:   InChI=1/C24H29N3O2/c1-16-8-7-9-19(14-16)25-20(28)15-27-22(29)21(26-24(27,5)6)17-10-12-18(13-11-17)23(2,3)4/h7-14H,15H2,1-6H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -7.20029  SlogP: 4.29862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472813  Sterimol/B1: 3.53173  Sterimol/B2: 3.85088  Sterimol/B3: 4.2322
  Sterimol/B4: 7.45405  Sterimol/L: 20.7904 
 
 Surface and Volume Properties
  Accessible surface: 698.663  Positive charged surface: 445.014  Negative charged surface: 253.649  Volume: 404.75
  Hydrophobic surface: 546.801  Hydrophilic surface: 151.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.