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PUBCHEM-ZINC05888667

 MMsINC code: MMs03430489
Type: Neutral
Formula: C18H25N5O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CCN1Cc2c(nc(nc2N)N)CC1
InChI:   InChI=1/C18H25N5O3/c1-24-14-8-11(9-15(25-2)16(14)26-3)4-6-23-7-5-13-12(10-23)17(19)22-18(20)21-13/h8-9H,4-7,10H2,1-3H3,(H4,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -2.83125  SlogP: 1.53394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508937  Sterimol/B1: 2.3788  Sterimol/B2: 2.82302  Sterimol/B3: 4.18625
  Sterimol/B4: 9.12487  Sterimol/L: 19.0872 
 
 Surface and Volume Properties
  Accessible surface: 648.032  Positive charged surface: 546.802  Negative charged surface: 101.23  Volume: 344.625
  Hydrophobic surface: 452.62  Hydrophilic surface: 195.412
 
 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


MMs03430490
PUBCHEM-ZINC05888667