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COMGENEX-ZINC06765231

 MMsINC code: MMs01200692
Type: Ionized
Formula: C19H27N4O2+
SMILES:   O(C)c1ccc(-n2ncc(C(=O)N3CC[NH+](CC3)C)c2C(C)C)cc1
InChI:   InChI=1/C19H26N4O2/c1-14(2)18-17(19(24)22-11-9-21(3)10-12-22)13-20-23(18)15-5-7-16(25-4)8-6-15/h5-8,13-14H,9-12H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -2.36858  SlogP: 0.9748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842535  Sterimol/B1: 2.56111  Sterimol/B2: 3.78809  Sterimol/B3: 5.32585
  Sterimol/B4: 5.48808  Sterimol/L: 18.8112 
 
 Surface and Volume Properties
  Accessible surface: 609.308  Positive charged surface: 472.46  Negative charged surface: 136.848  Volume: 354.875
  Hydrophobic surface: 487.677  Hydrophilic surface: 121.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01200691
COMGENEX-ZINC06765231