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CHEMDIV-ZINC04903121

 MMsINC code: MMs00962573
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(C)c1cc(ccc1)CN1C(c2c(cccc2)C1=O)C(=O)NCCc1ccccc1
InChI:   InChI=1/C25H24N2O3/c1-30-20-11-7-10-19(16-20)17-27-23(21-12-5-6-13-22(21)25(27)29)24(28)26-15-14-18-8-3-2-4-9-18/h2-13,16,23H,14-15,17H2,1H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.36764  SlogP: 4.11307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566196  Sterimol/B1: 3.04608  Sterimol/B2: 3.06122  Sterimol/B3: 4.47838
  Sterimol/B4: 9.92366  Sterimol/L: 20.2667 
 
 Surface and Volume Properties
  Accessible surface: 710.362  Positive charged surface: 436.102  Negative charged surface: 274.259  Volume: 397.25
  Hydrophobic surface: 631.469  Hydrophilic surface: 78.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.