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PUBCHEM-ZINC06235339

 MMsINC code: MMs03628669
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(C)c1cc(ccc1)C(=O)NC(C(=O)N1CCN(CC1)c1ccccc1)CO
InChI:   InChI=1/C21H25N3O4/c1-28-18-9-5-6-16(14-18)20(26)22-19(15-25)21(27)24-12-10-23(11-13-24)17-7-3-2-4-8-17/h2-9,14,19,25H,10-13,15H2,1H3,(H,22,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -3.31602  SlogP: 1.1347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769585  Sterimol/B1: 2.53993  Sterimol/B2: 3.13476  Sterimol/B3: 4.80136
  Sterimol/B4: 8.17062  Sterimol/L: 19.8691 
 
 Surface and Volume Properties
  Accessible surface: 667.011  Positive charged surface: 455.025  Negative charged surface: 211.987  Volume: 368.875
  Hydrophobic surface: 539.658  Hydrophilic surface: 127.353
 
 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: no related molecules available.