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PEPTECH-ZINC02385894

 MMsINC code: MMs02616352
Type: Ionized
Formula: C26H21N2O4-
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)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.464 g/mol  logS: -6.41115  SlogP: 3.14805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674586  Sterimol/B1: 2.37696  Sterimol/B2: 3.32798  Sterimol/B3: 6.43519
  Sterimol/B4: 9.00822  Sterimol/L: 16.2112 
 
 Surface and Volume Properties
  Accessible surface: 693.992  Positive charged surface: 357.524  Negative charged surface: 326.218  Volume: 412.25
  Hydrophobic surface: 519.423  Hydrophilic surface: 174.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02616351
PEPTECH-ZINC02385894