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ANALYTICONDISCOVERY-ZINC08300366

 MMsINC code: MMs00041643
Type: Neutral
Formula: C25H23FN4O3
SMILES:   Fc1ccc(NC(=O)N2CC3C=4N(CC(C3)C2)C(=O)C=CC=4NC(=O)c2ccccc2)cc
1
InChI:   InChI=1/C25H23FN4O3/c26-19-6-8-20(9-7-19)27-25(33)29-13-16-12-18(15-29)23-21(10-11-22(31)30(23)14-16)28-24(32)17-4-2-1-3-5-17/h1-11,16,18H,12-15H2,(H,27,33)(H,28,32)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.482 g/mol  logS: -5.24807  SlogP: 3.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221179  Sterimol/B1: 3.20681  Sterimol/B2: 6.37681  Sterimol/B3: 6.54903
  Sterimol/B4: 6.97809  Sterimol/L: 14.9136 
 
 Surface and Volume Properties
  Accessible surface: 643.902  Positive charged surface: 381.54  Negative charged surface: 262.362  Volume: 405.125
  Hydrophobic surface: 566.746  Hydrophilic surface: 77.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.