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NIH-ZINC04092891

 MMsINC code: MMs02530775
Type: Neutral
Formula: C23H27FN6O3
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)Cn2nc(nn2)-c2cc(OCC)c(OCC)cc2)cc1
InChI:   InChI=1/C23H27FN6O3/c1-3-32-20-10-5-17(15-21(20)33-4-2)23-25-27-30(26-23)16-22(31)29-13-11-28(12-14-29)19-8-6-18(24)7-9-19/h5-10,15H,3-4,11-14,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.506 g/mol  logS: -4.90246  SlogP: 2.8918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318214  Sterimol/B1: 2.55988  Sterimol/B2: 3.28483  Sterimol/B3: 3.90928
  Sterimol/B4: 9.29125  Sterimol/L: 21.9818 
 
 Surface and Volume Properties
  Accessible surface: 785.534  Positive charged surface: 514.553  Negative charged surface: 270.981  Volume: 422.625
  Hydrophobic surface: 624.771  Hydrophilic surface: 160.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.