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CHEMSTAR-ZINC00192467

 MMsINC code: MMs01073599
Type: Neutral
Formula: C16H19N3O
SMILES:   O=C(N1CCN(CC1)C)\C=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H19N3O/c1-18-8-10-19(11-9-18)16(20)7-6-13-12-17-15-5-3-2-4-14(13)15/h2-7,12,17H,8-11H2,1H3/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -2.26747  SlogP: 1.9551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221595  Sterimol/B1: 2.55702  Sterimol/B2: 3.49671  Sterimol/B3: 3.88514
  Sterimol/B4: 4.85462  Sterimol/L: 17.5683 
 
 Surface and Volume Properties
  Accessible surface: 522.268  Positive charged surface: 358.387  Negative charged surface: 158.175  Volume: 274.5
  Hydrophobic surface: 438.039  Hydrophilic surface: 84.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01073600
CHEMSTAR-ZINC00192467