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NCID-ZINC01659344

 MMsINC code: MMs02296968
Type: Neutral
Formula: C14H24N4O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCCCN(C)C
InChI:   InChI=1/C14H24N4O5/c1-17(2)6-3-5-15-10-4-7-18(14(22)16-10)13-12(21)11(20)9(8-19)23-13/h4,7,9,11-13,19-21H,3,5-6,8H2,1-2H3,(H,15,16,22)/t9-,11+,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.369 g/mol  logS: -0.06608  SlogP: -1.6855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374281  Sterimol/B1: 2.32411  Sterimol/B2: 3.47755  Sterimol/B3: 4.53333
  Sterimol/B4: 5.59204  Sterimol/L: 18.3307 
 
 Surface and Volume Properties
  Accessible surface: 588.95  Positive charged surface: 465.674  Negative charged surface: 123.276  Volume: 302.25
  Hydrophobic surface: 366.012  Hydrophilic surface: 222.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02296969
NCID-ZINC01659344