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PUBCHEM-ZINC06635028

 MMsINC code: MMs03831561
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)N\N=C(/CCCCC)\c1ccccc1)C1CC1
InChI:   InChI=1/C23H27N3O2/c1-2-3-5-10-21(17-8-6-4-7-9-17)25-26-23(28)19-13-15-20(16-14-19)24-22(27)18-11-12-18/h4,6-9,13-16,18H,2-3,5,10-12H2,1H3,(H,24,27)(H,26,28)/b25-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -6.10269  SlogP: 4.7495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349412  Sterimol/B1: 2.78944  Sterimol/B2: 3.20748  Sterimol/B3: 4.36234
  Sterimol/B4: 7.64556  Sterimol/L: 22.4429 
 
 Surface and Volume Properties
  Accessible surface: 717.425  Positive charged surface: 450.266  Negative charged surface: 267.158  Volume: 388.75
  Hydrophobic surface: 551.446  Hydrophilic surface: 165.979
 
 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: no related molecules available.