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PUBCHEM-ZINC06505083

 MMsINC code: MMs03774164
Type: Neutral
Formula: C21H25N3O2
SMILES:   O(C)c1ccc(cc1)CCC(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H25N3O2/c1-14(2)20(21-22-17-6-4-5-7-18(17)23-21)24-19(25)13-10-15-8-11-16(26-3)12-9-15/h4-9,11-12,14,20H,10,13H2,1-3H3,(H,22,23)(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.27495  SlogP: 4.11307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620037  Sterimol/B1: 2.32793  Sterimol/B2: 3.7509  Sterimol/B3: 4.31523
  Sterimol/B4: 8.15127  Sterimol/L: 19.8344 
 
 Surface and Volume Properties
  Accessible surface: 658.667  Positive charged surface: 441.649  Negative charged surface: 217.018  Volume: 357.25
  Hydrophobic surface: 544.639  Hydrophilic surface: 114.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.