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COMGENEX-ZINC06833432

 MMsINC code: MMs01212749
Type: Neutral
Formula: C22H29N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)C1CC1)C(=O)NCCC
InChI:   InChI=1/C22H29N3O4/c1-2-12-23-19(26)18-15-29-22(25(18)21(28)16-6-4-3-5-7-16)10-13-24(14-11-22)20(27)17-8-9-17/h3-7,17-18H,2,8-15H2,1H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -3.40183  SlogP: 1.7825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103168  Sterimol/B1: 2.53374  Sterimol/B2: 5.28468  Sterimol/B3: 5.41756
  Sterimol/B4: 5.78977  Sterimol/L: 18.3959 
 
 Surface and Volume Properties
  Accessible surface: 637.313  Positive charged surface: 448.694  Negative charged surface: 188.619  Volume: 384.5
  Hydrophobic surface: 511.186  Hydrophilic surface: 126.127
 
 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.