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COMGENEX-ZINC06773385

 MMsINC code: MMs01205293
Type: Neutral
Formula: C23H33N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)C(C)(C)C)C(=O)NC(C)C
InChI:   InChI=1/C23H33N3O4/c1-16(2)24-19(27)18-15-30-23(26(18)20(28)17-9-7-6-8-10-17)11-13-25(14-12-23)21(29)22(3,4)5/h6-10,16,18H,11-15H2,1-5H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=305.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -3.83108  SlogP: 2.417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124165  Sterimol/B1: 2.22887  Sterimol/B2: 3.40582  Sterimol/B3: 6.84101
  Sterimol/B4: 7.74031  Sterimol/L: 16.9705 
 
 Surface and Volume Properties
  Accessible surface: 639.047  Positive charged surface: 433.863  Negative charged surface: 205.184  Volume: 402.875
  Hydrophobic surface: 495.121  Hydrophilic surface: 143.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.