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IFLAB-ZINC05259153

 MMsINC code: MMs02088099
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)Nc1cc(ccc1)-c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C24H26N4O3/c1-30-21-11-9-18(16-22(21)31-2)24(29)25-19-8-6-7-17(15-19)20-10-12-23(27-26-20)28-13-4-3-5-14-28/h6-12,15-16H,3-5,13-14H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.57831  SlogP: 4.4034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315836  Sterimol/B1: 2.45642  Sterimol/B2: 5.02363  Sterimol/B3: 5.37204
  Sterimol/B4: 8.44333  Sterimol/L: 20.8966 
 
 Surface and Volume Properties
  Accessible surface: 727.509  Positive charged surface: 509.05  Negative charged surface: 213.153  Volume: 406.625
  Hydrophobic surface: 623.812  Hydrophilic surface: 103.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.