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ENAMINE-ZINC03311200

 MMsINC code: MMs01364019
Type: Neutral
Formula: C17H20N2O2
SMILES:   Oc1ccc(cc1)C(=O)N\N=C\C=1C2CC(CC=1)C2(C)C
InChI:   InChI=1/C17H20N2O2/c1-17(2)13-6-3-12(15(17)9-13)10-18-19-16(21)11-4-7-14(20)8-5-11/h3-5,7-8,10,13,15,20H,6,9H2,1-2H3,(H,19,21)/b18-10+/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -4.6239  SlogP: 3.1002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443429  Sterimol/B1: 2.12697  Sterimol/B2: 3.99436  Sterimol/B3: 4.06334
  Sterimol/B4: 5.74216  Sterimol/L: 17.5844 
 
 Surface and Volume Properties
  Accessible surface: 549.333  Positive charged surface: 296.006  Negative charged surface: 176.397  Volume: 286.25
  Hydrophobic surface: 381.182  Hydrophilic surface: 168.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.