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IBS-ZINC02103687

 MMsINC code: MMs01785663
Type: Neutral
Formula: C25H30N2O4
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O
InChI:   InChI=1/C25H30N2O4/c1-4-30-25(29)23(15-19-16-26-22-8-6-5-7-21(19)22)27-24(28)18-9-11-20(12-10-18)31-14-13-17(2)3/h5-12,16-17,23,26H,4,13-15H2,1-3H3,(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.99546  SlogP: 4.49697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616241  Sterimol/B1: 2.53497  Sterimol/B2: 3.05342  Sterimol/B3: 5.60721
  Sterimol/B4: 11.2697  Sterimol/L: 19.7614 
 
 Surface and Volume Properties
  Accessible surface: 777.394  Positive charged surface: 497.591  Negative charged surface: 276.189  Volume: 425.75
  Hydrophobic surface: 608.766  Hydrophilic surface: 168.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.