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ACROSORGANICS-ZINC04283739

 MMsINC code: MMs00017917
Type: Neutral
Formula: C25H28N2O4
SMILES:   O(C)c1cc(OC)ccc1C(N)c1ccc(OCC(=O)NCc2ccc(cc2)C)cc1
InChI:   InChI=1/C25H28N2O4/c1-17-4-6-18(7-5-17)15-27-24(28)16-31-20-10-8-19(9-11-20)25(26)22-13-12-21(29-2)14-23(22)30-3/h4-14,25H,15-16,26H2,1-3H3,(H,27,28)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.38323  SlogP: 4.11742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591182  Sterimol/B1: 4.12135  Sterimol/B2: 4.61438  Sterimol/B3: 4.71556
  Sterimol/B4: 7.37181  Sterimol/L: 21.105 
 
 Surface and Volume Properties
  Accessible surface: 773.503  Positive charged surface: 526.9  Negative charged surface: 246.603  Volume: 419.625
  Hydrophobic surface: 648.396  Hydrophilic surface: 125.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.