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PHARMEK-ZINC04311305

 MMsINC code: MMs02624376
Type: Neutral
Formula: C23H26N2O3
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCCN(C)C)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O3/c1-16-10-12-17(13-11-16)20-19(21(26)18-8-5-4-6-9-18)22(27)23(28)25(20)15-7-14-24(2)3/h4-6,8-13,19-20H,7,14-15H2,1-3H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.33452  SlogP: 2.99372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092221  Sterimol/B1: 2.10582  Sterimol/B2: 3.58712  Sterimol/B3: 3.90763
  Sterimol/B4: 9.68262  Sterimol/L: 17.9387 
 
 Surface and Volume Properties
  Accessible surface: 664.898  Positive charged surface: 428.882  Negative charged surface: 236.015  Volume: 378.625
  Hydrophobic surface: 563.1  Hydrophilic surface: 101.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02624377
PHARMEK-ZINC04311305