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PEPTECH-ZINC02575645

 MMsINC code: MMs02616779
Type: Neutral
Formula: C24H22N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccncc1)CC(O)=O
InChI:   InChI=1/C24H22N2O4/c27-23(28)14-17(13-16-9-11-25-12-10-16)26-24(29)30-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,17,22H,13-15H2,(H,26,29)(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -4.54163  SlogP: 4.00607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179775  Sterimol/B1: 3.98533  Sterimol/B2: 4.5386  Sterimol/B3: 6.24667
  Sterimol/B4: 6.70618  Sterimol/L: 15.4906 
 
 Surface and Volume Properties
  Accessible surface: 649.191  Positive charged surface: 408.112  Negative charged surface: 231.806  Volume: 384
  Hydrophobic surface: 519.949  Hydrophilic surface: 129.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02616780
PEPTECH-ZINC02575645