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PUBCHEM-ZINC03443037

 MMsINC code: MMs03014079
Type: Neutral
Formula: C19H24N2O2
SMILES:   OC1CCC(NC(=O)c2ccc(-n3c(ccc3C)C)cc2)CC1
InChI:   InChI=1/C19H24N2O2/c1-13-3-4-14(2)21(13)17-9-5-15(6-10-17)19(23)20-16-7-11-18(22)12-8-16/h3-6,9-10,16,18,22H,7-8,11-12H2,1-2H3,(H,20,23)/t16-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -3.07226  SlogP: 3.12744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413808  Sterimol/B1: 2.25327  Sterimol/B2: 3.37823  Sterimol/B3: 3.60897
  Sterimol/B4: 7.1074  Sterimol/L: 18.2256 
 
 Surface and Volume Properties
  Accessible surface: 590.176  Positive charged surface: 391.006  Negative charged surface: 199.17  Volume: 321.625
  Hydrophobic surface: 496.59  Hydrophilic surface: 93.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.