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PUBCHEM-ZINC04764046

 MMsINC code: MMs03168062
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C23H28N2O5/c1-3-10-19(25-23(28)30-16-18-13-8-5-9-14-18)21(26)24-20(22(27)29-2)15-17-11-6-4-7-12-17/h4-9,11-14,19-20H,3,10,15-16H2,1-2H3,(H,24,26)(H,25,28)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -5.06214  SlogP: 3.24837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159545  Sterimol/B1: 2.26134  Sterimol/B2: 2.2929  Sterimol/B3: 8.29603
  Sterimol/B4: 9.84798  Sterimol/L: 17.7505 
 
 Surface and Volume Properties
  Accessible surface: 748.482  Positive charged surface: 490.64  Negative charged surface: 257.842  Volume: 410.375
  Hydrophobic surface: 622.768  Hydrophilic surface: 125.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.