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NCID-ZINC01685901

 MMsINC code: MMs02319000
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(C)c1cc(NCCCCCN2C(=O)c3c(cccc3)C2=O)c2ncccc2c1
InChI:   InChI=1/C23H23N3O3/c1-29-17-14-16-8-7-12-25-21(16)20(15-17)24-11-5-2-6-13-26-22(27)18-9-3-4-10-19(18)23(26)28/h3-4,7-10,12,14-15,24H,2,5-6,11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.76976  SlogP: 4.1218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254692  Sterimol/B1: 2.56372  Sterimol/B2: 3.99749  Sterimol/B3: 3.99802
  Sterimol/B4: 9.01588  Sterimol/L: 20.9796 
 
 Surface and Volume Properties
  Accessible surface: 709.394  Positive charged surface: 479.548  Negative charged surface: 223.594  Volume: 376.25
  Hydrophobic surface: 588.523  Hydrophilic surface: 120.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.