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CHEMDIV-ZINC07001412

 MMsINC code: MMs01069603
Type: Neutral
Formula: C23H31FN4O3
SMILES:   Fc1ccc(-n2ncc(C(=O)NCCC)c2C2CCN(CC2)C(OC(C)(C)C)=O)cc1
InChI:   InChI=1/C23H31FN4O3/c1-5-12-25-21(29)19-15-26-28(18-8-6-17(24)7-9-18)20(19)16-10-13-27(14-11-16)22(30)31-23(2,3)4/h6-9,15-16H,5,10-14H2,1-4H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.524 g/mol  logS: -4.2488  SlogP: 4.2657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905016  Sterimol/B1: 2.57517  Sterimol/B2: 3.87295  Sterimol/B3: 4.03932
  Sterimol/B4: 12.1786  Sterimol/L: 16.5183 
 
 Surface and Volume Properties
  Accessible surface: 731.606  Positive charged surface: 504.902  Negative charged surface: 226.704  Volume: 416.75
  Hydrophobic surface: 606.849  Hydrophilic surface: 124.757
 
 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.