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PUBCHEM-ZINC03631744

 MMsINC code: MMs03027809
Type: Neutral
Formula: C19H26N2O3
SMILES:   Oc1cc2c(CCCC23CC(=O)N(CCCCN(C)C)C3=O)cc1
InChI:   InChI=1/C19H26N2O3/c1-20(2)10-3-4-11-21-17(23)13-19(18(21)24)9-5-6-14-7-8-15(22)12-16(14)19/h7-8,12,22H,3-6,9-11,13H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.428 g/mol  logS: -2.80747  SlogP: 2.06697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945275  Sterimol/B1: 3.90651  Sterimol/B2: 4.07247  Sterimol/B3: 4.24408
  Sterimol/B4: 6.15207  Sterimol/L: 16.0629 
 
 Surface and Volume Properties
  Accessible surface: 591.87  Positive charged surface: 447.013  Negative charged surface: 144.857  Volume: 330.625
  Hydrophobic surface: 480.541  Hydrophilic surface: 111.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03027810
PUBCHEM-ZINC03631744