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IBS-ZINC04062143

 MMsINC code: MMs01877900
Type: Neutral
Formula: C19H30N2O2
SMILES:   O1c2c(CC1C)cccc2NC(=O)C(N(CC)CC)CCCC
InChI:   InChI=1/C19H30N2O2/c1-5-8-12-17(21(6-2)7-3)19(22)20-16-11-9-10-15-13-14(4)23-18(15)16/h9-11,14,17H,5-8,12-13H2,1-4H3,(H,20,22)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -4.26016  SlogP: 3.84907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121818  Sterimol/B1: 2.43662  Sterimol/B2: 4.5166  Sterimol/B3: 4.72802
  Sterimol/B4: 8.42178  Sterimol/L: 14.8687 
 
 Surface and Volume Properties
  Accessible surface: 616.87  Positive charged surface: 450.481  Negative charged surface: 166.389  Volume: 339.75
  Hydrophobic surface: 502.722  Hydrophilic surface: 114.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01877901
IBS-ZINC04062143