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ENAMINE-ZINC03265783

 MMsINC code: MMs01339554
Type: Neutral
Formula: C22H22N6O
SMILES:   O(C)c1ccc(-n2c(C)c(cc2C)C2n3c4c(nc3N=C(N2)N)cccc4)cc1
InChI:   InChI=1/C22H22N6O/c1-13-12-17(14(2)27(13)15-8-10-16(29-3)11-9-15)20-25-21(23)26-22-24-18-6-4-5-7-19(18)28(20)22/h4-12,20H,1-3H3,(H3,23,24,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.459 g/mol  logS: -5.18012  SlogP: 3.64424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946042  Sterimol/B1: 2.26837  Sterimol/B2: 2.4385  Sterimol/B3: 4.98921
  Sterimol/B4: 10.1894  Sterimol/L: 15.5721 
 
 Surface and Volume Properties
  Accessible surface: 632.457  Positive charged surface: 409.378  Negative charged surface: 223.079  Volume: 372.75
  Hydrophobic surface: 464.047  Hydrophilic surface: 168.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.