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PUBCHEM-ZINC05888695

 MMsINC code: MMs03430513
Type: Neutral
Formula: C18H25N5O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CCC1Cc2c(nc(nc2N)N)NC1
InChI:   InChI=1/C18H25N5O3/c1-24-13-7-10(8-14(25-2)15(13)26-3)4-5-11-6-12-16(19)22-18(20)23-17(12)21-9-11/h7-8,11H,4-6,9H2,1-3H3,(H5,19,20,21,22,23)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -3.50615  SlogP: 1.88374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560982  Sterimol/B1: 2.35882  Sterimol/B2: 2.89  Sterimol/B3: 4.56048
  Sterimol/B4: 9.28928  Sterimol/L: 19.4831 
 
 Surface and Volume Properties
  Accessible surface: 653.235  Positive charged surface: 548.442  Negative charged surface: 104.793  Volume: 344.875
  Hydrophobic surface: 407.682  Hydrophilic surface: 245.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.