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IBS-ZINC01323180

 MMsINC code: MMs01767380
Type: Neutral
Formula: C21H21N3O3
SMILES:   O=C1N(C(C(=O)N2CCCCC2c2cccnc2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C21H21N3O3/c1-14(24-20(26)16-8-2-3-9-17(16)21(24)27)19(25)23-12-5-4-10-18(23)15-7-6-11-22-13-15/h2-3,6-9,11,13-14,18H,4-5,10,12H2,1H3/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -3.59243  SlogP: 2.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113547  Sterimol/B1: 2.28465  Sterimol/B2: 2.30769  Sterimol/B3: 5.16383
  Sterimol/B4: 8.81116  Sterimol/L: 15.7249 
 
 Surface and Volume Properties
  Accessible surface: 582.506  Positive charged surface: 384.554  Negative charged surface: 197.952  Volume: 343.5
  Hydrophobic surface: 487.33  Hydrophilic surface: 95.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.