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PUBCHEM-ZINC02675931

 MMsINC code: MMs02909232
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NCCCCCC(=O)N\N=C\c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C23H29N3O2/c1-18(2)20-14-12-19(13-15-20)17-25-26-22(27)11-7-4-8-16-24-23(28)21-9-5-3-6-10-21/h3,5-6,9-10,12-15,17-18H,4,7-8,11,16H2,1-2H3,(H,24,28)(H,26,27)/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.70231  SlogP: 4.2505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00884713  Sterimol/B1: 2.3742  Sterimol/B2: 3.38346  Sterimol/B3: 4.87375
  Sterimol/B4: 6.2031  Sterimol/L: 25.7099 
 
 Surface and Volume Properties
  Accessible surface: 756.304  Positive charged surface: 497.67  Negative charged surface: 258.634  Volume: 397.625
  Hydrophobic surface: 592.813  Hydrophilic surface: 163.491
 
 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.