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IBS-ZINC01782258

 MMsINC code: MMs01774563
Type: Ionized
Formula: C16H24N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCCCCCO)c2nc1
InChI:   InChI=1/C16H24N5O5/c22-6-4-2-1-3-5-17-14-11-15(19-8-18-14)21(9-20-11)16-13(25)12(24)10(7-23)26-16/h8-10,12-13,16,22-24H,1-7H2,(H,17,18,19)/q-1/t10-,12+,13+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.398 g/mol  logS: -1.71432  SlogP: -0.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267791  Sterimol/B1: 2.5162  Sterimol/B2: 2.82708  Sterimol/B3: 4.89882
  Sterimol/B4: 6.60642  Sterimol/L: 21.9286 
 
 Surface and Volume Properties
  Accessible surface: 648.784  Positive charged surface: 495.045  Negative charged surface: 153.739  Volume: 337.5
  Hydrophobic surface: 381.24  Hydrophilic surface: 267.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 1  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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Parent related molecule:


MMs01774562
IBS-ZINC01782258