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IBS-ZINC02099909

 MMsINC code: MMs01784726
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1cc(ccc1OC)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CCC)C2=O
InChI:   InChI=1/C24H25N3O4/c1-4-11-26-23(28)18-13-16-15-7-5-6-8-17(15)25-21(16)22(27(18)24(26)29)14-9-10-19(30-2)20(12-14)31-3/h5-10,12,18,22,25H,4,11,13H2,1-3H3/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.72073  SlogP: 3.96887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229393  Sterimol/B1: 4.43084  Sterimol/B2: 5.10418  Sterimol/B3: 6.13764
  Sterimol/B4: 7.96977  Sterimol/L: 16.4526 
 
 Surface and Volume Properties
  Accessible surface: 693.123  Positive charged surface: 478.953  Negative charged surface: 208.809  Volume: 399.75
  Hydrophobic surface: 566.545  Hydrophilic surface: 126.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.