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PUBCHEM-ZINC02602549

 MMsINC code: MMs02905750
Type: Tautomer
Formula: C27H26N4O4
SMILES:   o1c2c(cc1C(=O)C1C(N(CCCn3ccnc3)C(=O)C1=O)c1ccc(N(C)C)cc1)ccc
c2
InChI:   InChI=1/C27H26N4O4/c1-29(2)20-10-8-18(9-11-20)24-23(25(32)22-16-19-6-3-4-7-21(19)35-22)26(33)27(34)31(24)14-5-13-30-15-12-28-17-30/h3-4,6-12,15-17,23-24H,5,13-14H2,1-2H3/t23-,24+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.529 g/mol  logS: -5.78094  SlogP: 4.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846733  Sterimol/B1: 2.45649  Sterimol/B2: 2.81286  Sterimol/B3: 5.15459
  Sterimol/B4: 10.4563  Sterimol/L: 19.8623 
 
 Surface and Volume Properties
  Accessible surface: 751.622  Positive charged surface: 497.212  Negative charged surface: 249.241  Volume: 449.25
  Hydrophobic surface: 609.204  Hydrophilic surface: 142.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs02905749
PUBCHEM-ZINC02602549