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PEPTECH-ZINC04241978

 MMsINC code: MMs02617552
Type: Neutral
Formula: C10H14N2O2
SMILES:   OC(=O)C(N)Cc1cc(ccc1)CN
InChI:   InChI=1/C10H14N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -0.77203  SlogP: 0.36607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820322  Sterimol/B1: 2.46474  Sterimol/B2: 2.55832  Sterimol/B3: 3.45804
  Sterimol/B4: 5.97813  Sterimol/L: 12.5067 
 
 Surface and Volume Properties
  Accessible surface: 411.576  Positive charged surface: 278.78  Negative charged surface: 132.796  Volume: 191.375
  Hydrophobic surface: 200.593  Hydrophilic surface: 210.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02617553
PEPTECH-ZINC04241978