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ASINEX-ZINC03255747

 MMsINC code: MMs00288413
Type: Neutral
Formula: C23H24FN5O2
SMILES:   Fc1ccccc1Cn1c2c(nc1NCCCc1ccccc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C23H24FN5O2/c1-27-20-19(21(30)28(2)23(27)31)29(15-17-12-6-7-13-18(17)24)22(26-20)25-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.476 g/mol  logS: -5.18055  SlogP: 4.02337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599514  Sterimol/B1: 2.21744  Sterimol/B2: 2.28534  Sterimol/B3: 5.07345
  Sterimol/B4: 10.7462  Sterimol/L: 18.9984 
 
 Surface and Volume Properties
  Accessible surface: 697.939  Positive charged surface: 482.589  Negative charged surface: 215.35  Volume: 399.75
  Hydrophobic surface: 601.338  Hydrophilic surface: 96.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.