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OTAVA-ZINC01464122

 MMsINC code: MMs02560761
Type: Tautomer
Formula: C27H26N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=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/h4-15,17,23-24H,16H2,1-3H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.515 g/mol  logS: -5.82544  SlogP: 4.7272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195162  Sterimol/B1: 2.24694  Sterimol/B2: 3.29701  Sterimol/B3: 6.65923
  Sterimol/B4: 11.1226  Sterimol/L: 16.3984 
 
 Surface and Volume Properties
  Accessible surface: 686.865  Positive charged surface: 460.018  Negative charged surface: 226.847  Volume: 430.5
  Hydrophobic surface: 524.439  Hydrophilic surface: 162.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Parent related molecule:


MMs02560760
OTAVA-ZINC01464122