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COMGENEX-ZINC06688366

 MMsINC code: MMs01183315
Type: Neutral
Formula: C20H33N5O4
SMILES:   O(C(C)(C)C)C(=O)N(C(=O)C1N(CCC1)C(=O)C)CCCNCc1nccn1C
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/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=71.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.515 g/mol  logS: -1.79586  SlogP: 2.3  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791076  Sterimol/B1: 2.40433  Sterimol/B2: 3.14768  Sterimol/B3: 4.15724
  Sterimol/B4: 10.755  Sterimol/L: 17.1336 
 
 Surface and Volume Properties
  Accessible surface: 730.482  Positive charged surface: 547.322  Negative charged surface: 183.16  Volume: 406.5
  Hydrophobic surface: 562.365  Hydrophilic surface: 168.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01183316
COMGENEX-ZINC06688366