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IBS-ZINC00207731

 MMsINC code: MMs01732595
Type: Neutral
Formula: C19H28N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)N1CCC(N2CCCCCC2)CC1
InChI:   InChI=1/C19H28N2O2/c1-23-18-8-6-16(7-9-18)19(22)21-14-10-17(11-15-21)20-12-4-2-3-5-13-20/h6-9,17H,2-5,10-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.445 g/mol  logS: -2.88159  SlogP: 3.1758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879888  Sterimol/B1: 2.51435  Sterimol/B2: 2.62971  Sterimol/B3: 4.99552
  Sterimol/B4: 6.78377  Sterimol/L: 17.4306 
 
 Surface and Volume Properties
  Accessible surface: 576.333  Positive charged surface: 447.041  Negative charged surface: 129.292  Volume: 327.75
  Hydrophobic surface: 532.426  Hydrophilic surface: 43.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01732596
IBS-ZINC00207731