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OTAVA-ZINC01778678

 MMsINC code: MMs02562227
Type: Neutral
Formula: C29H28N2O4
SMILES:   O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1N(Cc1ccccc1)Cc1ccccc1)CC
InChI:   InChI=1/C29H28N2O4/c1-3-34-28(32)23-15-16-26-24(17-23)27(25(18-30-26)29(33)35-4-2)31(19-21-11-7-5-8-12-21)20-22-13-9-6-10-14-22/h5-18H,3-4,19-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.553 g/mol  logS: -6.85451  SlogP: 6.3278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240815  Sterimol/B1: 4.49725  Sterimol/B2: 6.19653  Sterimol/B3: 6.68761
  Sterimol/B4: 6.82705  Sterimol/L: 19.3854 
 
 Surface and Volume Properties
  Accessible surface: 753.478  Positive charged surface: 508.047  Negative charged surface: 245.432  Volume: 461
  Hydrophobic surface: 645.707  Hydrophilic surface: 107.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.