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IFLAB-ZINC00427778

 MMsINC code: MMs01978726
Type: Neutral
Formula: C19H24N2O3
SMILES:   O(C)c1cc2nc(O)c(cc2cc1)CCNC(=O)C1CCCCC1
InChI:   InChI=1/C19H24N2O3/c1-24-16-8-7-14-11-15(19(23)21-17(14)12-16)9-10-20-18(22)13-5-3-2-4-6-13/h7-8,11-13H,2-6,9-10H2,1H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -4.03523  SlogP: 3.18797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360453  Sterimol/B1: 2.72344  Sterimol/B2: 3.036  Sterimol/B3: 4.38008
  Sterimol/B4: 5.5932  Sterimol/L: 20.6244 
 
 Surface and Volume Properties
  Accessible surface: 618.033  Positive charged surface: 439.322  Negative charged surface: 172.747  Volume: 325
  Hydrophobic surface: 495.837  Hydrophilic surface: 122.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01978727
IFLAB-ZINC00427778