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FDA-ZINC02598638

 MMsINC code: MMs01725828
Type: Neutral
Formula: C25H30N2O5
SMILES:   O(C(=O)C(NC(C(=O)N1Cc2c(CC1C(O)=O)cccc2)C)CCc1ccccc1)CC
InChI:   InChI=1/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.524 g/mol  logS: -4.4654  SlogP: 2.83344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109628  Sterimol/B1: 2.33143  Sterimol/B2: 4.06112  Sterimol/B3: 5.27296
  Sterimol/B4: 11.1776  Sterimol/L: 19.6602 
 
 Surface and Volume Properties
  Accessible surface: 761.343  Positive charged surface: 468.83  Negative charged surface: 292.513  Volume: 426.625
  Hydrophobic surface: 592.081  Hydrophilic surface: 169.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01725829
FDA-ZINC02598638