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COMGENEX-ZINC06835265

 MMsINC code: MMs01214119
Type: Neutral
Formula: C22H31N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)C(C)C)C(=O)NCCC
InChI:   InChI=1/C22H31N3O4/c1-4-12-23-19(26)18-15-29-22(10-13-24(14-11-22)20(27)16(2)3)25(18)21(28)17-8-6-5-7-9-17/h5-9,16,18H,4,10-15H2,1-3H3,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=255.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -3.50387  SlogP: 2.0285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656444  Sterimol/B1: 3.43126  Sterimol/B2: 4.31116  Sterimol/B3: 5.01588
  Sterimol/B4: 6.11553  Sterimol/L: 18.8185 
 
 Surface and Volume Properties
  Accessible surface: 639.074  Positive charged surface: 447.954  Negative charged surface: 191.121  Volume: 388
  Hydrophobic surface: 513.847  Hydrophilic surface: 125.227
 
 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.