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IBS-ZINC04812948

 MMsINC code: MMs01896569
Type: Neutral
Formula: C13H22N4O3
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNCCN(CC)CC
InChI:   InChI=1/C13H22N4O3/c1-5-17(6-2)8-7-14-9-10-11(18)15(3)13(20)16(4)12(10)19/h9,14H,5-8H2,1-4H3

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Potential Energy
Epot(MMFF94)=19.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.344 g/mol  logS: -0.91722  SlogP: -0.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571737  Sterimol/B1: 2.44108  Sterimol/B2: 2.65612  Sterimol/B3: 4.871
  Sterimol/B4: 6.23578  Sterimol/L: 15.8046 
 
 Surface and Volume Properties
  Accessible surface: 544.984  Positive charged surface: 424.96  Negative charged surface: 120.024  Volume: 275.375
  Hydrophobic surface: 395.09  Hydrophilic surface: 149.894
 
 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


MMs01896570
IBS-ZINC04812948