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PEPTECH-ZINC02575643

 MMsINC code: MMs02616776
Type: Neutral
Formula: C24H22N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cccnc1)CC(O)=O
InChI:   InChI=1/C24H22N2O4/c27-23(28)13-17(12-16-6-5-11-25-14-16)26-24(29)30-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-11,14,17,22H,12-13,15H2,(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)=76.3627 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: 0.064946  Sterimol/B1: 2.38764  Sterimol/B2: 4.23367  Sterimol/B3: 4.47079
  Sterimol/B4: 8.68995  Sterimol/L: 15.1319 
 
 Surface and Volume Properties
  Accessible surface: 670.447  Positive charged surface: 415.647  Negative charged surface: 245.015  Volume: 384.625
  Hydrophobic surface: 542.05  Hydrophilic surface: 128.397
 
 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


MMs02616777
PEPTECH-ZINC02575643