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PEPTECH-ZINC04222932

 MMsINC code: MMs02616969
Type: Neutral
Formula: C11H14N2O2
SMILES:   OC(=O)C1NCC(C1)Cc1ncccc1
InChI:   InChI=1/C11H14N2O2/c14-11(15)10-6-8(7-13-10)5-9-3-1-2-4-12-9/h1-4,8,10,13H,5-7H2,(H,14,15)/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -0.50441  SlogP: 0.68677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680635  Sterimol/B1: 3.05955  Sterimol/B2: 3.05991  Sterimol/B3: 3.76431
  Sterimol/B4: 4.73998  Sterimol/L: 13.7648 
 
 Surface and Volume Properties
  Accessible surface: 422.539  Positive charged surface: 295.157  Negative charged surface: 127.382  Volume: 201.625
  Hydrophobic surface: 295.419  Hydrophilic surface: 127.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.