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OTAVA-ZINC01778782

 MMsINC code: MMs02562232
Type: Neutral
Formula: C26H24N2O4
SMILES:   O(C(=O)c1ccc(cc1)C)CCNc1c2c(ncc1C(OCC)=O)c1c(cc2)cccc1
InChI:   InChI=1/C26H24N2O4/c1-3-31-26(30)22-16-28-23-20-7-5-4-6-18(20)12-13-21(23)24(22)27-14-15-32-25(29)19-10-8-17(2)9-11-19/h4-13,16H,3,14-15H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.488 g/mol  logS: -7.00669  SlogP: 5.14202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191676  Sterimol/B1: 1.969  Sterimol/B2: 3.16619  Sterimol/B3: 3.6547
  Sterimol/B4: 10.6777  Sterimol/L: 20.9493 
 
 Surface and Volume Properties
  Accessible surface: 714.937  Positive charged surface: 455.107  Negative charged surface: 247.005  Volume: 417.625
  Hydrophobic surface: 608.087  Hydrophilic surface: 106.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.