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IBS-ZINC02137856

 MMsINC code: MMs01794235
Type: Neutral
Formula: C22H21N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C22H21N3O4/c26-20-16-9-4-5-10-17(16)23-14-25(20)19(13-15-7-2-1-3-8-15)21(27)24-12-6-11-18(24)22(28)29/h1-5,7-10,14,18-19H,6,11-13H2,(H,28,29)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.42591  SlogP: 2.48907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119663  Sterimol/B1: 2.39806  Sterimol/B2: 3.88454  Sterimol/B3: 4.1515
  Sterimol/B4: 9.79396  Sterimol/L: 15.0877 
 
 Surface and Volume Properties
  Accessible surface: 623.657  Positive charged surface: 368.742  Negative charged surface: 254.915  Volume: 366.75
  Hydrophobic surface: 484.488  Hydrophilic surface: 139.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01794236
IBS-ZINC02137856