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IFLAB-ZINC04062431

 MMsINC code: MMs02011210
Type: Neutral
Formula: C17H21N3O2
SMILES:   O=C(C(=O)N1CCN(CC1)C)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C17H21N3O2/c1-12-15(13-6-4-5-7-14(13)19(12)3)16(21)17(22)20-10-8-18(2)9-11-20/h4-7H,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -2.3004  SlogP: 1.80262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889391  Sterimol/B1: 1.98144  Sterimol/B2: 3.63217  Sterimol/B3: 4.19523
  Sterimol/B4: 8.54288  Sterimol/L: 14.7163 
 
 Surface and Volume Properties
  Accessible surface: 528.687  Positive charged surface: 385.063  Negative charged surface: 139.753  Volume: 298.875
  Hydrophobic surface: 469.144  Hydrophilic surface: 59.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02011211
IFLAB-ZINC04062431