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PEPTECH-ZINC04241824

 MMsINC code: MMs02617478
Type: Neutral
Formula: C18H23N3O4
SMILES:   O(C(C)(C)C)C(=O)N1CCN(CC1)C(C(O)=O)c1cc(ccc1)C#N
InChI:   InChI=1/C18H23N3O4/c1-18(2,3)25-17(24)21-9-7-20(8-10-21)15(16(22)23)14-6-4-5-13(11-14)12-19/h4-6,11,15H,7-10H2,1-3H3,(H,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -2.87697  SlogP: 2.33218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878787  Sterimol/B1: 2.66416  Sterimol/B2: 4.88803  Sterimol/B3: 5.00456
  Sterimol/B4: 5.74334  Sterimol/L: 16.5589 
 
 Surface and Volume Properties
  Accessible surface: 609.045  Positive charged surface: 409.671  Negative charged surface: 199.374  Volume: 333.25
  Hydrophobic surface: 380.221  Hydrophilic surface: 228.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.