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PUBCHEM-ZINC02745047

 MMsINC code: MMs02915282
Type: Neutral
Formula: C19H28N2O2
SMILES:   O1CCN(CC1)CCCNC(=O)\C=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H28N2O2/c1-16(2)18-7-4-17(5-8-18)6-9-19(22)20-10-3-11-21-12-14-23-15-13-21/h4-9,16H,3,10-15H2,1-2H3,(H,20,22)/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.445 g/mol  logS: -3.93233  SlogP: 2.6617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021393  Sterimol/B1: 2.46048  Sterimol/B2: 2.78147  Sterimol/B3: 4.73046
  Sterimol/B4: 6.12866  Sterimol/L: 21.0879 
 
 Surface and Volume Properties
  Accessible surface: 644.102  Positive charged surface: 475.097  Negative charged surface: 169.005  Volume: 338.75
  Hydrophobic surface: 535.485  Hydrophilic surface: 108.617
 
 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


MMs02915283
PUBCHEM-ZINC02745047