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PUBCHEM-ZINC05887854

 MMsINC code: MMs03430003
Type: Neutral
Formula: C20H29N5O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CN(CC1Cc2c(nc(nc2N)N)CC1)C
InChI:   InChI=1/C20H29N5O3/c1-25(11-13-8-16(26-2)18(28-4)17(9-13)27-3)10-12-5-6-15-14(7-12)19(21)24-20(22)23-15/h8-9,12H,5-7,10-11H2,1-4H3,(H4,21,22,23,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -3.10935  SlogP: 2.17004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619416  Sterimol/B1: 2.91758  Sterimol/B2: 3.33183  Sterimol/B3: 4.38263
  Sterimol/B4: 7.93171  Sterimol/L: 19.5645 
 
 Surface and Volume Properties
  Accessible surface: 676.529  Positive charged surface: 581.522  Negative charged surface: 95.0065  Volume: 378.375
  Hydrophobic surface: 476.564  Hydrophilic surface: 199.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03430004
PUBCHEM-ZINC05887854