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NIH-ZINC01328682

 MMsINC code: MMs02523361
Type: Neutral
Formula: C21H23N3O3
SMILES:   O1CC(=O)N(c2cc(ccc12)C)CC(=O)N1CCCCC1c1cccnc1
InChI:   InChI=1/C21H23N3O3/c1-15-7-8-19-18(11-15)24(21(26)14-27-19)13-20(25)23-10-3-2-6-17(23)16-5-4-9-22-12-16/h4-5,7-9,11-12,17H,2-3,6,10,13-14H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -3.48461  SlogP: 2.96472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294703  Sterimol/B1: 2.32865  Sterimol/B2: 2.98045  Sterimol/B3: 7.96047
  Sterimol/B4: 8.37721  Sterimol/L: 14.187 
 
 Surface and Volume Properties
  Accessible surface: 608.732  Positive charged surface: 432.569  Negative charged surface: 176.163  Volume: 350
  Hydrophobic surface: 541.619  Hydrophilic surface: 67.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.