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ENAMINE-ZINC03164286

 MMsINC code: MMs01292042
Type: Tautomer
Formula: C23H24N6
SMILES:   n12c3c(nc1N=C(NC2c1cc(n(c1C)-c1ccc(cc1C)C)C)N)cccc3
InChI:   InChI=1/C23H24N6/c1-13-9-10-19(14(2)11-13)28-15(3)12-17(16(28)4)21-26-22(24)27-23-25-18-7-5-6-8-20(18)29(21)23/h5-12,21H,1-4H3,(H3,24,25,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.487 g/mol  logS: -5.76413  SlogP: 4.25248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122308  Sterimol/B1: 4.23816  Sterimol/B2: 4.88815  Sterimol/B3: 5.01831
  Sterimol/B4: 6.78861  Sterimol/L: 17.0729 
 
 Surface and Volume Properties
  Accessible surface: 648.329  Positive charged surface: 404.008  Negative charged surface: 244.321  Volume: 385.875
  Hydrophobic surface: 502.908  Hydrophilic surface: 145.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01292041
ENAMINE-ZINC03164286