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CHEMDIV-ZINC06942073

 MMsINC code: MMs01066471
Type: Neutral
Formula: C24H31FN2O3
SMILES:   Fc1cc(NC(=O)C2CCC(CC2)Cn2c(C)c(cc2C)C(OCC)=O)ccc1C
InChI:   InChI=1/C24H31FN2O3/c1-5-30-24(29)21-12-16(3)27(17(21)4)14-18-7-9-19(10-8-18)23(28)26-20-11-6-15(2)22(25)13-20/h6,11-13,18-19H,5,7-10,14H2,1-4H3,(H,26,28)/t18-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.521 g/mol  logS: -4.29844  SlogP: 5.44066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738455  Sterimol/B1: 2.16501  Sterimol/B2: 4.21488  Sterimol/B3: 5.12883
  Sterimol/B4: 8.67172  Sterimol/L: 21.4585 
 
 Surface and Volume Properties
  Accessible surface: 729.839  Positive charged surface: 487.619  Negative charged surface: 242.221  Volume: 412.25
  Hydrophobic surface: 631.797  Hydrophilic surface: 98.042
 
 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.