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FDA-ZINC00598034

 MMsINC code: MMs01725205
Type: Neutral
Formula: C19H25N5O4
SMILES:   O1CCCC1C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1
InChI:   InChI=1/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.44 g/mol  logS: -3.70691  SlogP: 1.0568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705371  Sterimol/B1: 3.05405  Sterimol/B2: 4.24967  Sterimol/B3: 5.67176
  Sterimol/B4: 7.03603  Sterimol/L: 19.0538 
 
 Surface and Volume Properties
  Accessible surface: 651.733  Positive charged surface: 533.647  Negative charged surface: 112.551  Volume: 357.875
  Hydrophobic surface: 483.815  Hydrophilic surface: 167.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.