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CHEMBRIDGE-ZINC02237098

 MMsINC code: MMs00705136
Type: Neutral
Formula: C18H29N5O4
SMILES:   O1C(CN(CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CCOCC)C
InChI:   InChI=1/C18H29N5O4/c1-6-26-8-7-23-14(11-22-9-12(2)27-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.461 g/mol  logS: -1.80735  SlogP: 1.7034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130856  Sterimol/B1: 2.33048  Sterimol/B2: 4.06428  Sterimol/B3: 4.09603
  Sterimol/B4: 12.4541  Sterimol/L: 15.8272 
 
 Surface and Volume Properties
  Accessible surface: 658.265  Positive charged surface: 533.548  Negative charged surface: 124.717  Volume: 366.75
  Hydrophobic surface: 494.77  Hydrophilic surface: 163.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00705137
CHEMBRIDGE-ZINC02237098