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CHEMBRIDGE-ZINC04226023

 MMsINC code: MMs00766471
Type: Neutral
Formula: C17H26N6O4
SMILES:   O1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCN1CCOCC1
InChI:   InChI=1/C17H26N6O4/c1-19-14-13(15(24)20(2)17(19)25)23(4-3-21-5-9-26-10-6-21)16(18-14)22-7-11-27-12-8-22/h3-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.433 g/mol  logS: -1.69833  SlogP: -0.0399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122316  Sterimol/B1: 2.7556  Sterimol/B2: 4.43486  Sterimol/B3: 6.18222
  Sterimol/B4: 7.22061  Sterimol/L: 14.9545 
 
 Surface and Volume Properties
  Accessible surface: 620.843  Positive charged surface: 550.729  Negative charged surface: 70.1137  Volume: 350.375
  Hydrophobic surface: 507.337  Hydrophilic surface: 113.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00766472
CHEMBRIDGE-ZINC04226023