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PUBCHEM-ZINC05650415

 MMsINC code: MMs03336668
Type: Neutral
Formula: C23H31N3O4
SMILES:   O(CCN(C)C)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NCC
InChI:   InChI=1/C23H31N3O4/c1-4-24-22(27)21(25-23(28)30-17-19-8-6-5-7-9-19)16-18-10-12-20(13-11-18)29-15-14-26(2)3/h5-13,21H,4,14-17H2,1-3H3,(H,24,27)(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -3.88525  SlogP: 2.86697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04657  Sterimol/B1: 2.09084  Sterimol/B2: 3.08603  Sterimol/B3: 4.08566
  Sterimol/B4: 15.1398  Sterimol/L: 17.7314 
 
 Surface and Volume Properties
  Accessible surface: 786.161  Positive charged surface: 558.602  Negative charged surface: 227.559  Volume: 420.125
  Hydrophobic surface: 674.436  Hydrophilic surface: 111.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs03336669
PUBCHEM-ZINC05650415