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COMGENEX-ZINC06712387

 MMsINC code: MMs01191845
Type: Ionized
Formula: C18H25N4O3-
SMILES:   O=C([O-])c1cc2nc(n(c2cc1)CC(C)C)C(NC(=O)CN(C)C)C
InChI:   InChI=1/C18H26N4O3/c1-11(2)9-22-15-7-6-13(18(24)25)8-14(15)20-17(22)12(3)19-16(23)10-21(4)5/h6-8,11-12H,9-10H2,1-5H3,(H,19,23)(H,24,25)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -2.86224  SlogP: 1.1565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107777  Sterimol/B1: 2.35855  Sterimol/B2: 4.06889  Sterimol/B3: 5.94159
  Sterimol/B4: 9.55148  Sterimol/L: 15.584 
 
 Surface and Volume Properties
  Accessible surface: 619.471  Positive charged surface: 407.625  Negative charged surface: 211.846  Volume: 344.5
  Hydrophobic surface: 417.854  Hydrophilic surface: 201.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs01191843
COMGENEX-ZINC06712387