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CHEMDIV-ZINC05141060

 MMsINC code: MMs00991465
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C)c1ccc(OC)cc1N(C(=O)c1cc2N=C3N(CCCCC3)C(=O)c2cc1)CC
InChI:   InChI=1/C24H27N3O4/c1-4-26(20-15-17(30-2)10-12-21(20)31-3)23(28)16-9-11-18-19(14-16)25-22-8-6-5-7-13-27(22)24(18)29/h9-12,14-15H,4-8,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -5.0135  SlogP: 4.4303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156328  Sterimol/B1: 3.50023  Sterimol/B2: 5.00268  Sterimol/B3: 5.48708
  Sterimol/B4: 7.41762  Sterimol/L: 16.2615 
 
 Surface and Volume Properties
  Accessible surface: 648.106  Positive charged surface: 481.208  Negative charged surface: 166.898  Volume: 402.375
  Hydrophobic surface: 546.999  Hydrophilic surface: 101.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.