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PEPTECH-ZINC02385878

 MMsINC code: MMs02616326
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7443 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: 0.13721  Sterimol/B1: 3.92601  Sterimol/B2: 4.54483  Sterimol/B3: 5.50667
  Sterimol/B4: 7.15376  Sterimol/L: 15.5502 
 
 Surface and Volume Properties
  Accessible surface: 645.987  Positive charged surface: 402.663  Negative charged surface: 233.781  Volume: 385.5
  Hydrophobic surface: 511.842  Hydrophilic surface: 134.145
 
 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


MMs02616327
PEPTECH-ZINC02385878