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PUBCHEM-ZINC03814875

 MMsINC code: MMs03077046
Type: Neutral
Formula: C18H25N5O3
SMILES:   O(C)c1c(OC)cc(NCC2Cc3c(nc(nc3N)N)CC2)cc1OC
InChI:   InChI=1/C18H25N5O3/c1-24-14-7-11(8-15(25-2)16(14)26-3)21-9-10-4-5-13-12(6-10)17(19)23-18(20)22-13/h7-8,10,21H,4-6,9H2,1-3H3,(H4,19,20,22,23)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -3.03436  SlogP: 1.88374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054252  Sterimol/B1: 2.30924  Sterimol/B2: 2.41755  Sterimol/B3: 4.70806
  Sterimol/B4: 9.28005  Sterimol/L: 18.8442 
 
 Surface and Volume Properties
  Accessible surface: 645.218  Positive charged surface: 542.688  Negative charged surface: 102.53  Volume: 344.125
  Hydrophobic surface: 440.074  Hydrophilic surface: 205.144
 
 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.