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NIH-ZINC04092040

 MMsINC code: MMs02530590
Type: Neutral
Formula: C27H28N4O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CN(C(=O)CCC(=O)Nc1ncccc1)c1cc(cc(c1)C)
C
InChI:   InChI=1/C27H28N4O5/c1-18-11-19(2)13-21(12-18)31(27(34)9-8-25(32)30-24-5-3-4-10-28-24)16-26(33)29-15-20-6-7-22-23(14-20)36-17-35-22/h3-7,10-14H,8-9,15-17H2,1-2H3,(H,29,33)(H,28,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.544 g/mol  logS: -5.13778  SlogP: 3.76184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537894  Sterimol/B1: 2.14491  Sterimol/B2: 3.97163  Sterimol/B3: 7.08789
  Sterimol/B4: 9.39588  Sterimol/L: 23.5288 
 
 Surface and Volume Properties
  Accessible surface: 836.584  Positive charged surface: 572.967  Negative charged surface: 263.617  Volume: 464.875
  Hydrophobic surface: 652.12  Hydrophilic surface: 184.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.