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OTAVA-ZINC00941697

 MMsINC code: MMs02556812
Type: Neutral
Formula: C27H24N2O5
SMILES:   O=C1N(C(Cc2ccccc2)C(OCC(=O)Nc2cccc(C)c2C)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C27H24N2O5/c1-17-9-8-14-22(18(17)2)28-24(30)16-34-27(33)23(15-19-10-4-3-5-11-19)29-25(31)20-12-6-7-13-21(20)26(29)32/h3-14,23H,15-16H2,1-2H3,(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.498 g/mol  logS: -6.80309  SlogP: 3.69261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382236  Sterimol/B1: 2.83497  Sterimol/B2: 4.66839  Sterimol/B3: 5.13881
  Sterimol/B4: 7.21554  Sterimol/L: 20.5878 
 
 Surface and Volume Properties
  Accessible surface: 749.461  Positive charged surface: 420.853  Negative charged surface: 328.608  Volume: 431.625
  Hydrophobic surface: 631.841  Hydrophilic surface: 117.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.