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PUBCHEM-ZINC03024600

 MMsINC code: MMs02981758
Type: Neutral
Formula: C19H24N2O3
SMILES:   OC(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)CCCCC
InChI:   InChI=1/C19H24N2O3/c1-3-4-5-10-16-18-14(13-8-6-7-9-15(13)20-18)11-17(19(23)24)21(16)12(2)22/h6-9,16-17,20H,3-5,10-11H2,1-2H3,(H,23,24)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -4.12955  SlogP: 3.74257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138958  Sterimol/B1: 2.55052  Sterimol/B2: 3.05411  Sterimol/B3: 5.94974
  Sterimol/B4: 7.84881  Sterimol/L: 16.4954 
 
 Surface and Volume Properties
  Accessible surface: 580.874  Positive charged surface: 377.545  Negative charged surface: 197.931  Volume: 324.125
  Hydrophobic surface: 438.85  Hydrophilic surface: 142.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02981759
PUBCHEM-ZINC03024600