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COMGENEX-ZINC04371160

 MMsINC code: MMs01133049
Type: Neutral
Formula: C22H27N3O3
SMILES:   O=C1N(CCOC)C(Nc2ccc(cc2)C(=O)NCCCC)c2c1cccc2
InChI:   InChI=1/C22H27N3O3/c1-3-4-13-23-21(26)16-9-11-17(12-10-16)24-20-18-7-5-6-8-19(18)22(27)25(20)14-15-28-2/h5-12,20,24H,3-4,13-15H2,1-2H3,(H,23,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.35192  SlogP: 3.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624376  Sterimol/B1: 2.39918  Sterimol/B2: 5.57069  Sterimol/B3: 5.97388
  Sterimol/B4: 6.45634  Sterimol/L: 20.4444 
 
 Surface and Volume Properties
  Accessible surface: 690.432  Positive charged surface: 486.528  Negative charged surface: 203.905  Volume: 381.125
  Hydrophobic surface: 578.33  Hydrophilic surface: 112.102
 
 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.