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NCID-ZINC01748150

 MMsINC code: MMs02361403
Type: Neutral
Formula: C20H25N5O2
SMILES:   O(CCCOc1ccccc1)c1cc(N2C(N=C(N=C2N)N)(C)C)ccc1
InChI:   InChI=1/C20H25N5O2/c1-20(2)24-18(21)23-19(22)25(20)15-8-6-11-17(14-15)27-13-7-12-26-16-9-4-3-5-10-16/h3-6,8-11,14H,7,12-13H2,1-2H3,(H4,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.453 g/mol  logS: -4.90834  SlogP: 2.72  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460655  Sterimol/B1: 2.39391  Sterimol/B2: 5.0406  Sterimol/B3: 5.08484
  Sterimol/B4: 6.93557  Sterimol/L: 20.3822 
 
 Surface and Volume Properties
  Accessible surface: 675.797  Positive charged surface: 455.987  Negative charged surface: 219.809  Volume: 361.625
  Hydrophobic surface: 472.25  Hydrophilic surface: 203.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.