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COMGENEX-ZINC04462036

 MMsINC code: MMs01140995
Type: Neutral
Formula: C23H33N3O4
SMILES:   O=C1NC(C(C(OCC(C)C)=O)=C(N1CCC)C)c1ccc(NC(=O)CCC)cc1
InChI:   InChI=1/C23H33N3O4/c1-6-8-19(27)24-18-11-9-17(10-12-18)21-20(22(28)30-14-15(3)4)16(5)26(13-7-2)23(29)25-21/h9-12,15,21H,6-8,13-14H2,1-5H3,(H,24,27)(H,25,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -4.59774  SlogP: 4.4702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113696  Sterimol/B1: 2.54515  Sterimol/B2: 6.35159  Sterimol/B3: 6.91562
  Sterimol/B4: 7.27075  Sterimol/L: 18.8949 
 
 Surface and Volume Properties
  Accessible surface: 741.254  Positive charged surface: 521.989  Negative charged surface: 219.265  Volume: 417.5
  Hydrophobic surface: 533.065  Hydrophilic surface: 208.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.