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CHEMDIV-ZINC03044484

 MMsINC code: MMs00907292
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(C)c1ccccc1CN1C(c2c(cccc2)C1=O)C(=O)NCCc1ccccc1
InChI:   InChI=1/C25H24N2O3/c1-30-22-14-8-5-11-19(22)17-27-23(20-12-6-7-13-21(20)25(27)29)24(28)26-16-15-18-9-3-2-4-10-18/h2-14,23H,15-17H2,1H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.535 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: 0.0648385  Sterimol/B1: 2.34917  Sterimol/B2: 4.96404  Sterimol/B3: 5.48454
  Sterimol/B4: 7.23744  Sterimol/L: 18.6735 
 
 Surface and Volume Properties
  Accessible surface: 694.009  Positive charged surface: 435.74  Negative charged surface: 258.269  Volume: 397.375
  Hydrophobic surface: 637.238  Hydrophilic surface: 56.771
 
 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.