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NCID-ZINC01767137

 MMsINC code: MMs02370041
Type: Neutral
Formula: C11H14N2O
SMILES:   O=C1NC(C(N)CC1)c1ccccc1
InChI:   InChI=1/C11H14N2O/c12-9-6-7-10(14)13-11(9)8-4-2-1-3-5-8/h1-5,9,11H,6-7,12H2,(H,13,14)/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.246 g/mol  logS: -1.4549  SlogP: 1.0605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133298  Sterimol/B1: 2.56965  Sterimol/B2: 3.35661  Sterimol/B3: 4.0578
  Sterimol/B4: 4.51381  Sterimol/L: 11.8531 
 
 Surface and Volume Properties
  Accessible surface: 392.875  Positive charged surface: 247.418  Negative charged surface: 145.457  Volume: 191.75
  Hydrophobic surface: 277.191  Hydrophilic surface: 115.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02370042
NCID-ZINC01767137