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PUBCHEM-ZINC01859308

 MMsINC code: MMs02828442
Type: Neutral
Formula: C21H25N3O4
SMILES:   OCC(C(C(=O)N1Cc2c(nc3c(c2)cccc3)C1)CO)C(=O)N1CCCC1
InChI:   InChI=1/C21H25N3O4/c25-12-16(20(27)23-7-3-4-8-23)17(13-26)21(28)24-10-15-9-14-5-1-2-6-18(14)22-19(15)11-24/h1-2,5-6,9,16-17,25-26H,3-4,7-8,10-13H2/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -2.01572  SlogP: 1.4492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544943  Sterimol/B1: 2.53665  Sterimol/B2: 4.69201  Sterimol/B3: 4.79859
  Sterimol/B4: 5.52061  Sterimol/L: 19.0374 
 
 Surface and Volume Properties
  Accessible surface: 643.841  Positive charged surface: 464.177  Negative charged surface: 174.494  Volume: 361
  Hydrophobic surface: 495.147  Hydrophilic surface: 148.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.