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PUBCHEM-ZINC03024596

 MMsINC code: MMs02981754
Type: Ionized
Formula: C19H23N2O3-
SMILES:   O=C([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)/p-1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -4.39  SlogP: 2.40787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243928  Sterimol/B1: 2.2554  Sterimol/B2: 4.11545  Sterimol/B3: 4.634
  Sterimol/B4: 10.0502  Sterimol/L: 14.2583 
 
 Surface and Volume Properties
  Accessible surface: 576.747  Positive charged surface: 352.377  Negative charged surface: 220.087  Volume: 324.875
  Hydrophobic surface: 438.166  Hydrophilic surface: 138.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02981753
PUBCHEM-ZINC03024596