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CHEMDIV-ZINC06942052

 MMsINC code: MMs01066462
Type: Neutral
Formula: C24H31FN2O3
SMILES:   Fc1ccc(cc1)CNC(=O)C1CCC(CC1)Cn1c(C)c(cc1C)C(OCC)=O
InChI:   InChI=1/C24H31FN2O3/c1-4-30-24(29)22-13-16(2)27(17(22)3)15-19-5-9-20(10-6-19)23(28)26-14-18-7-11-21(25)12-8-18/h7-8,11-13,19-20H,4-6,9-10,14-15H2,1-3H3,(H,26,28)/t19-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.521 g/mol  logS: -4.08201  SlogP: 5.07634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769547  Sterimol/B1: 2.2763  Sterimol/B2: 3.37226  Sterimol/B3: 5.60165
  Sterimol/B4: 9.2074  Sterimol/L: 20.176 
 
 Surface and Volume Properties
  Accessible surface: 736.376  Positive charged surface: 486.52  Negative charged surface: 249.856  Volume: 412
  Hydrophobic surface: 630.844  Hydrophilic surface: 105.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.