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CHEMDIV-ZINC06733138

 MMsINC code: MMs01004661
Type: Neutral
Formula: C23H21N5O3
SMILES:   O=C1N(C2CCCCC2)C(=O)Nc2nc3cc(NC(=O)c4ccccc4)ccc3nc12
InChI:   InChI=1/C23H21N5O3/c29-21(14-7-3-1-4-8-14)24-15-11-12-17-18(13-15)26-20-19(25-17)22(30)28(23(31)27-20)16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2,(H,24,29)(H,26,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.453 g/mol  logS: -5.03642  SlogP: 4.2025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211759  Sterimol/B1: 3.3751  Sterimol/B2: 3.39646  Sterimol/B3: 3.85613
  Sterimol/B4: 6.25438  Sterimol/L: 22.4562 
 
 Surface and Volume Properties
  Accessible surface: 674.968  Positive charged surface: 417.253  Negative charged surface: 257.715  Volume: 378.875
  Hydrophobic surface: 487.873  Hydrophilic surface: 187.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.