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ENAMINE-ZINC03600964

 MMsINC code: MMs01521166
Type: Neutral
Formula: C19H25N3O3
SMILES:   O=C1N(CC(=O)NC(CC)CC)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C19H25N3O3/c1-3-14(4-2)20-16(23)12-22-17(24)19(21-18(22)25)11-7-9-13-8-5-6-10-15(13)19/h5-6,8,10,14H,3-4,7,9,11-12H2,1-2H3,(H,20,23)(H,21,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.93378  SlogP: 2.38627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114668  Sterimol/B1: 2.80858  Sterimol/B2: 3.58561  Sterimol/B3: 4.80482
  Sterimol/B4: 6.23715  Sterimol/L: 15.5675 
 
 Surface and Volume Properties
  Accessible surface: 583.476  Positive charged surface: 395.754  Negative charged surface: 187.722  Volume: 333.125
  Hydrophobic surface: 436.255  Hydrophilic surface: 147.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.