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CHEMDIV-ZINC02912745

 MMsINC code: MMs00889690
Type: Neutral
Formula: C25H28N2O4
SMILES:   O1c2cc(ccc2OC1)CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C25H28N2O4/c28-24(26-18-8-4-2-1-3-5-9-18)23-19-10-6-7-11-20(19)25(29)27(23)15-17-12-13-21-22(14-17)31-16-30-21/h6-7,10-14,18,23H,1-5,8-9,15-16H2,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.94457  SlogP: 4.7034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886692  Sterimol/B1: 2.618  Sterimol/B2: 3.11931  Sterimol/B3: 5.08999
  Sterimol/B4: 9.79738  Sterimol/L: 18.2234 
 
 Surface and Volume Properties
  Accessible surface: 678.899  Positive charged surface: 442.85  Negative charged surface: 236.048  Volume: 406.5
  Hydrophobic surface: 560.711  Hydrophilic surface: 118.188
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.