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OTAVA-ZINC05032032

 MMsINC code: MMs02588144
Type: Neutral
Formula: C25H31N3O3
SMILES:   O1CCN(CC1)CCCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C\c1ccc(cc1)C
InChI:   InChI=1/C25H31N3O3/c1-19-4-8-21(9-5-19)18-23(27-24(29)22-10-6-20(2)7-11-22)25(30)26-12-3-13-28-14-16-31-17-15-28/h4-11,18H,3,12-17H2,1-2H3,(H,26,30)(H,27,29)/b23-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.38183  SlogP: 2.91284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561211  Sterimol/B1: 2.41489  Sterimol/B2: 3.10696  Sterimol/B3: 4.36267
  Sterimol/B4: 11.6467  Sterimol/L: 20.1575 
 
 Surface and Volume Properties
  Accessible surface: 763.2  Positive charged surface: 534.864  Negative charged surface: 228.336  Volume: 427.25
  Hydrophobic surface: 689.254  Hydrophilic surface: 73.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02588145
OTAVA-ZINC05032032