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PUBCHEM-ZINC06229880

 MMsINC code: MMs03624817
Type: Neutral
Formula: C22H24N6O3
SMILES:   OCC(NC(=O)\C=C\c1c2c([nH]c1)cccc2)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C22H24N6O3/c29-15-19(21(31)27-10-12-28(13-11-27)22-23-8-3-9-24-22)26-20(30)7-6-16-14-25-18-5-2-1-4-17(16)18/h1-9,14,19,25,29H,10-13,15H2,(H,26,30)/b7-6+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.473 g/mol  logS: -3.56596  SlogP: 0.797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248388  Sterimol/B1: 2.52807  Sterimol/B2: 3.57372  Sterimol/B3: 4.87527
  Sterimol/B4: 6.35381  Sterimol/L: 23.6438 
 
 Surface and Volume Properties
  Accessible surface: 719.612  Positive charged surface: 485.762  Negative charged surface: 227.508  Volume: 396.5
  Hydrophobic surface: 526.035  Hydrophilic surface: 193.577
 
 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.