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PUBCHEM-ZINC05888645

 MMsINC code: MMs03430475
Type: Neutral
Formula: C19H27N5O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CCCN1Cc2c(nc(nc2N)N)CC1
InChI:   InChI=1/C19H27N5O3/c1-25-15-9-12(10-16(26-2)17(15)27-3)5-4-7-24-8-6-14-13(11-24)18(20)23-19(21)22-14/h9-10H,4-8,11H2,1-3H3,(H4,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -3.03302  SlogP: 1.92404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909338  Sterimol/B1: 2.0571  Sterimol/B2: 2.24528  Sterimol/B3: 5.68209
  Sterimol/B4: 9.03306  Sterimol/L: 18.7467 
 
 Surface and Volume Properties
  Accessible surface: 677.787  Positive charged surface: 575.759  Negative charged surface: 102.027  Volume: 363.375
  Hydrophobic surface: 479.738  Hydrophilic surface: 198.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03430476
PUBCHEM-ZINC05888645