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COMGENEX-ZINC06688366

 MMsINC code: MMs01183316
Type: Ionized
Formula: C20H34N5O4+
SMILES:   O(C(C)(C)C)C(=O)N(C(=O)C1N(CCC1)C(=O)C)CCC[NH2+]Cc1nccn1C
InChI:   InChI=1/C20H33N5O4/c1-15(26)24-11-6-8-16(24)18(27)25(19(28)29-20(2,3)4)12-7-9-21-14-17-22-10-13-23(17)5/h10,13,16,21H,6-9,11-12,14H2,1-5H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.523 g/mol  logS: -1.77147  SlogP: 1.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737391  Sterimol/B1: 2.71527  Sterimol/B2: 3.47089  Sterimol/B3: 5.55583
  Sterimol/B4: 9.39212  Sterimol/L: 18.5859 
 
 Surface and Volume Properties
  Accessible surface: 734.622  Positive charged surface: 569.055  Negative charged surface: 165.567  Volume: 414.5
  Hydrophobic surface: 567.792  Hydrophilic surface: 166.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01183315
COMGENEX-ZINC06688366