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NANOSIN-ZINC01508375

 MMsINC code: MMs02195792
Type: Neutral
Formula: C17H19N3O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc(n(c12)CCCN(C)C)C
InChI:   InChI=1/C17H19N3O2/c1-11-18-14-15(20(11)10-6-9-19(2)3)17(22)13-8-5-4-7-12(13)16(14)21/h4-5,7-8H,6,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -2.78102  SlogP: 2.18502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564964  Sterimol/B1: 2.49078  Sterimol/B2: 2.9605  Sterimol/B3: 4.02359
  Sterimol/B4: 8.35984  Sterimol/L: 15.55 
 
 Surface and Volume Properties
  Accessible surface: 548.119  Positive charged surface: 378.567  Negative charged surface: 169.551  Volume: 293.375
  Hydrophobic surface: 456.307  Hydrophilic surface: 91.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02195793
NANOSIN-ZINC01508375