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PEPTECH-ZINC02385898

 MMsINC code: MMs02616356
Type: Neutral
Formula: C26H22N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cc(ccc1)C#N)CC(O)=O
InChI:   InChI=1/C26H22N2O4/c27-15-18-7-5-6-17(12-18)13-19(14-25(29)30)28-26(31)32-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(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)=80.1802 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: 0.101722  Sterimol/B1: 2.4329  Sterimol/B2: 3.92109  Sterimol/B3: 6.33175
  Sterimol/B4: 8.91477  Sterimol/L: 15.0084 
 
 Surface and Volume Properties
  Accessible surface: 702.571  Positive charged surface: 386.263  Negative charged surface: 306.721  Volume: 408.25
  Hydrophobic surface: 520.525  Hydrophilic surface: 182.046
 
 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


MMs02616357
PEPTECH-ZINC02385898