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COMGENEX-ZINC04461388

MMsINC code: MMs01140855

Type: Neutral
Formula: C23H27N3O3
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCCCCC)-c1ccc(OC)cc1
InChI:   InChI=1/C23H27N3O3/c1-4-5-6-14-24-23(27)22-16-21(17-8-7-9-20(15-17)29-3)25-26(22)18-10-12-19(28-2)13-11-18/h7-13,15-16H,4-6,14H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.0588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.8932  SlogP: 4.4765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212621  Sterimol/B1: 2.90966  Sterimol/B2: 3.24736  Sterimol/B3: 4.59436
  Sterimol/B4: 12.0189  Sterimol/L: 20.5111 
 
 Surface and Volume Properties
  Accessible surface: 739.005  Positive charged surface: 522.979  Negative charged surface: 216.026  Volume: 395.5
  Hydrophobic surface: 643.903  Hydrophilic surface: 95.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.