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IBS-ZINC02221456

 MMsINC code: MMs01807247
Type: Neutral
Formula: C19H26N6O2
SMILES:   O(CCNC(=O)c1c2nc3c(nc2n(CCCN(C)C)c1N)cccc3)C
InChI:   InChI=1/C19H26N6O2/c1-24(2)10-6-11-25-17(20)15(19(26)21-9-12-27-3)16-18(25)23-14-8-5-4-7-13(14)22-16/h4-5,7-8H,6,9-12,20H2,1-3H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.457 g/mol  logS: -2.96698  SlogP: 1.761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138256  Sterimol/B1: 2.48684  Sterimol/B2: 4.33806  Sterimol/B3: 6.14681
  Sterimol/B4: 9.90389  Sterimol/L: 15.922 
 
 Surface and Volume Properties
  Accessible surface: 695.401  Positive charged surface: 546.836  Negative charged surface: 148.565  Volume: 363
  Hydrophobic surface: 561.67  Hydrophilic surface: 133.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01807248
IBS-ZINC02221456