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ENAMINE-ZINC03265787

 MMsINC code: MMs01339558
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4249 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: 0.10137  Sterimol/B1: 2.34347  Sterimol/B2: 3.35226  Sterimol/B3: 6.60844
  Sterimol/B4: 7.73011  Sterimol/L: 18.3986 
 
 Surface and Volume Properties
  Accessible surface: 648.186  Positive charged surface: 422.487  Negative charged surface: 225.699  Volume: 371.75
  Hydrophobic surface: 491.145  Hydrophilic surface: 157.041
 
 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.