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OTAVA-ZINC01464122

 MMsINC code: MMs02560762
Type: Tautomer
Formula: C27H26N2O4
SMILES:   O(C)c1ccc(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1ccc(cc1)
C(C)C
InChI:   InChI=1/C27H26N2O4/c1-17(2)19-6-8-20(9-7-19)24-23(25(30)21-10-12-22(33-3)13-11-21)26(31)27(32)29(24)16-18-5-4-14-28-15-18/h4-15,17,24,30H,16H2,1-3H3/b25-23+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.515 g/mol  logS: -5.9271  SlogP: 5.1974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14525  Sterimol/B1: 3.37231  Sterimol/B2: 3.61336  Sterimol/B3: 4.94587
  Sterimol/B4: 12.5738  Sterimol/L: 16.3083 
 
 Surface and Volume Properties
  Accessible surface: 727.592  Positive charged surface: 489.319  Negative charged surface: 238.274  Volume: 432
  Hydrophobic surface: 566.847  Hydrophilic surface: 160.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02560760
OTAVA-ZINC01464122