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IBS-ZINC02122669

 MMsINC code: MMs01790558
Type: Neutral
Formula: C23H28N4O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C(C(=O)NC2CCCC2)C)C1=
O)C
InChI:   InChI=1/C23H28N4O4/c1-13(20(28)24-14-6-4-5-7-14)27-21(29)23(2)19-16(10-11-26(23)22(27)30)17-12-15(31-3)8-9-18(17)25-19/h8-9,12-14,25H,4-7,10-11H2,1-3H3,(H,24,28)/t13-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -4.15638  SlogP: 2.97077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954943  Sterimol/B1: 3.12441  Sterimol/B2: 3.78376  Sterimol/B3: 5.02872
  Sterimol/B4: 8.24472  Sterimol/L: 18.6354 
 
 Surface and Volume Properties
  Accessible surface: 696.175  Positive charged surface: 488.383  Negative charged surface: 201.823  Volume: 403.625
  Hydrophobic surface: 564.674  Hydrophilic surface: 131.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.