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IBS-ZINC04089666

 MMsINC code: MMs01880148
Type: Neutral
Formula: C21H23N3O3
SMILES:   O(C(=O)C(NC(=O)NCCc1c2c([nH]c1)cccc2)Cc1ccccc1)C
InChI:   InChI=1/C21H23N3O3/c1-27-20(25)19(13-15-7-3-2-4-8-15)24-21(26)22-12-11-16-14-23-18-10-6-5-9-17(16)18/h2-10,14,19,23H,11-13H2,1H3,(H2,22,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -3.96114  SlogP: 2.79384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0480369  Sterimol/B1: 1.98477  Sterimol/B2: 3.12479  Sterimol/B3: 3.95726
  Sterimol/B4: 10.9592  Sterimol/L: 16.9716 
 
 Surface and Volume Properties
  Accessible surface: 683.55  Positive charged surface: 437.348  Negative charged surface: 241.063  Volume: 359
  Hydrophobic surface: 553.649  Hydrophilic surface: 129.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.