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ENAMINE-ZINC03419864

 MMsINC code: MMs01431261
Type: Tautomer
Formula: C18H29N3O3
SMILES:   O(C)c1ccc(cc1)CCNC(=O)CN(CC(=O)NC(C)C)CC
InChI:   InChI=1/C18H29N3O3/c1-5-21(13-18(23)20-14(2)3)12-17(22)19-11-10-15-6-8-16(24-4)9-7-15/h6-9,14H,5,10-13H2,1-4H3,(H,19,22)(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -2.69495  SlogP: 1.20037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513372  Sterimol/B1: 2.37959  Sterimol/B2: 2.54259  Sterimol/B3: 5.3179
  Sterimol/B4: 8.53325  Sterimol/L: 20.6117 
 
 Surface and Volume Properties
  Accessible surface: 678.988  Positive charged surface: 504.245  Negative charged surface: 174.743  Volume: 349.625
  Hydrophobic surface: 529.782  Hydrophilic surface: 149.206
 
 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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Parent related molecule:


MMs01431260
ENAMINE-ZINC03419864