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PEPTECH-ZINC02385894

 MMsINC code: MMs02616351
Type: Neutral
Formula: C26H22N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1C#N)CC(O)=O
InChI:   InChI=1/C26H22N2O4/c27-15-18-8-2-1-7-17(18)13-19(14-25(29)30)28-26(31)32-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-14,16H2,(H,28,31)(H,29,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.472 g/mol  logS: -6.1507  SlogP: 4.48275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138826  Sterimol/B1: 2.41188  Sterimol/B2: 3.47621  Sterimol/B3: 6.77557
  Sterimol/B4: 7.92037  Sterimol/L: 16.6631 
 
 Surface and Volume Properties
  Accessible surface: 708.817  Positive charged surface: 394.311  Negative charged surface: 305.622  Volume: 407.625
  Hydrophobic surface: 540.159  Hydrophilic surface: 168.658
 
 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


MMs02616352
PEPTECH-ZINC02385894