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IBS-ZINC06669977

 MMsINC code: MMs01965353
Type: Neutral
Formula: C16H23N3O3
SMILES:   o1c(nnc1CN(CCOC)CCOC)-c1ccc(cc1)C
InChI:   InChI=1/C16H23N3O3/c1-13-4-6-14(7-5-13)16-18-17-15(22-16)12-19(8-10-20-2)9-11-21-3/h4-7H,8-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -3.81438  SlogP: 2.40622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125899  Sterimol/B1: 3.45636  Sterimol/B2: 5.21239  Sterimol/B3: 5.75407
  Sterimol/B4: 6.24239  Sterimol/L: 15.5079 
 
 Surface and Volume Properties
  Accessible surface: 608.472  Positive charged surface: 468.574  Negative charged surface: 139.898  Volume: 309
  Hydrophobic surface: 539.974  Hydrophilic surface: 68.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01965354
IBS-ZINC06669977