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OTAVA-ZINC00941682

 MMsINC code: MMs02556802
Type: Neutral
Formula: C26H22N2O5
SMILES:   O=C1N(C(Cc2ccccc2)C(OCC(=O)Nc2ccc(cc2)C)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C26H22N2O5/c1-17-11-13-19(14-12-17)27-23(29)16-33-26(32)22(15-18-7-3-2-4-8-18)28-24(30)20-9-5-6-10-21(20)25(28)31/h2-14,22H,15-16H2,1H3,(H,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.471 g/mol  logS: -6.64262  SlogP: 3.38419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335435  Sterimol/B1: 3.64035  Sterimol/B2: 4.21172  Sterimol/B3: 5.81505
  Sterimol/B4: 5.84722  Sterimol/L: 20.9819 
 
 Surface and Volume Properties
  Accessible surface: 741.818  Positive charged surface: 416.047  Negative charged surface: 325.771  Volume: 415.25
  Hydrophobic surface: 615.35  Hydrophilic surface: 126.468
 
 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.