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IBS-ZINC02366738

 MMsINC code: MMs01844861
Type: Neutral
Formula: C23H32N4O4
SMILES:   O(C)c1cc2[nH]c(C(OC)=O)c(NC(=O)CN3CCN(CC3)C3CCCCC3)c2cc1
InChI:   InChI=1/C23H32N4O4/c1-30-17-8-9-18-19(14-17)24-22(23(29)31-2)21(18)25-20(28)15-26-10-12-27(13-11-26)16-6-4-3-5-7-16/h8-9,14,16,24H,3-7,10-13,15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -3.87766  SlogP: 2.8519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661023  Sterimol/B1: 2.51388  Sterimol/B2: 4.231  Sterimol/B3: 4.29099
  Sterimol/B4: 11.7305  Sterimol/L: 18.5813 
 
 Surface and Volume Properties
  Accessible surface: 735.941  Positive charged surface: 596.094  Negative charged surface: 134.714  Volume: 416.5
  Hydrophobic surface: 638.354  Hydrophilic surface: 97.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01844862
IBS-ZINC02366738