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PUBCHEM-ZINC06096535

 MMsINC code: MMs03542638
Type: Neutral
Formula: C23H27N3O4
SMILES:   OC(=O)C1N(CCC1)C(=O)CNCC(NC(=O)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C23H27N3O4/c27-21(26-13-7-12-20(26)23(29)30)16-24-15-19(14-17-8-3-1-4-9-17)25-22(28)18-10-5-2-6-11-18/h1-6,8-11,19-20,24H,7,12-16H2,(H,25,28)(H,29,30)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.74212  SlogP: 1.69287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480868  Sterimol/B1: 2.83697  Sterimol/B2: 3.46536  Sterimol/B3: 4.00884
  Sterimol/B4: 8.90387  Sterimol/L: 18.0606 
 
 Surface and Volume Properties
  Accessible surface: 702.234  Positive charged surface: 457.508  Negative charged surface: 244.726  Volume: 398.125
  Hydrophobic surface: 568.333  Hydrophilic surface: 133.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03542639
PUBCHEM-ZINC06096535