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ENAMINE-ZINC03164286

 MMsINC code: MMs01292041
Type: Neutral
Formula: C23H25N6+
SMILES:   [nH+]1c2c(n3c1N=C(NC3c1cc(n(c1C)-c1ccc(cc1C)C)C)N)cccc2
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)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.2196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.495 g/mol  logS: -5.73974  SlogP: 3.67158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127775  Sterimol/B1: 4.14882  Sterimol/B2: 5.2394  Sterimol/B3: 6.17462
  Sterimol/B4: 6.17854  Sterimol/L: 16.1016 
 
 Surface and Volume Properties
  Accessible surface: 643.483  Positive charged surface: 425.097  Negative charged surface: 218.387  Volume: 387.375
  Hydrophobic surface: 480.312  Hydrophilic surface: 163.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01292042
ENAMINE-ZINC03164286