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COMGENEX-ZINC04732167

 MMsINC code: MMs01155796
Type: Neutral
Formula: C23H39N3O4
SMILES:   O(C)c1cc(ccc1OC)CCN(C(=O)C(NC(=O)CCCCCN)C(CC)C)C
InChI:   InChI=1/C23H39N3O4/c1-6-17(2)22(25-21(27)10-8-7-9-14-24)23(28)26(3)15-13-18-11-12-19(29-4)20(16-18)30-5/h11-12,16-17,22H,6-10,13-15,24H2,1-5H3,(H,25,27)/t17-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.582 g/mol  logS: -3.18438  SlogP: 2.75467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073559  Sterimol/B1: 2.15977  Sterimol/B2: 4.55103  Sterimol/B3: 5.98798
  Sterimol/B4: 8.70929  Sterimol/L: 24.0318 
 
 Surface and Volume Properties
  Accessible surface: 791.07  Positive charged surface: 636.112  Negative charged surface: 154.958  Volume: 440.875
  Hydrophobic surface: 621.203  Hydrophilic surface: 169.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01155797
COMGENEX-ZINC04732167