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CHEMDIV-ZINC02498080

 MMsINC code: MMs00881922
Type: Neutral
Formula: C15H25N3O3
SMILES:   o1nc(cc1CC(C)C)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C15H25N3O3/c1-12(2)10-13-11-14(17-21-13)15(19)16-4-3-5-18-6-8-20-9-7-18/h11-12H,3-10H2,1-2H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=60.6001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.383 g/mol  logS: -2.26702  SlogP: 1.32517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219064  Sterimol/B1: 2.71416  Sterimol/B2: 2.75113  Sterimol/B3: 3.53296
  Sterimol/B4: 5.88202  Sterimol/L: 19.8911 
 
 Surface and Volume Properties
  Accessible surface: 593.204  Positive charged surface: 456.777  Negative charged surface: 136.427  Volume: 297.75
  Hydrophobic surface: 455.806  Hydrophilic surface: 137.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00881923
CHEMDIV-ZINC02498080