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ANALYTICONDISCOVERY-ZINC08296891

 MMsINC code: MMs00039613
Type: Neutral
Formula: C18H17N3O2
SMILES:   O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1C(N)CC2
InChI:   InChI=1/C18H17N3O2/c19-14-8-9-21-16(14)17(22)20-15-7-6-12(10-13(15)18(21)23)11-4-2-1-3-5-11/h1-7,10,14,16H,8-9,19H2,(H,20,22)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -4.2443  SlogP: 1.8475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555194  Sterimol/B1: 3.41977  Sterimol/B2: 3.43891  Sterimol/B3: 3.96344
  Sterimol/B4: 5.81399  Sterimol/L: 15.6186 
 
 Surface and Volume Properties
  Accessible surface: 534.319  Positive charged surface: 314.685  Negative charged surface: 208.563  Volume: 288.75
  Hydrophobic surface: 385.545  Hydrophilic surface: 148.774
 
 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


MMs00039614
ANALYTICONDISCOVERY-ZINC08296891