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PUBCHEM-ZINC02930694

 MMsINC code: MMs02961569
Type: Neutral
Formula: C23H29FN2O2
SMILES:   Fc1ccc(cc1)-c1n(CCC(=O)NC2CCCCC2C)c(C)c(c1)C(=O)C
InChI:   InChI=1/C23H29FN2O2/c1-15-6-4-5-7-21(15)25-23(28)12-13-26-16(2)20(17(3)27)14-22(26)18-8-10-19(24)11-9-18/h8-11,14-15,21H,4-7,12-13H2,1-3H3,(H,25,28)/t15-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.495 g/mol  logS: -4.76533  SlogP: 5.15662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705171  Sterimol/B1: 2.20938  Sterimol/B2: 2.95157  Sterimol/B3: 4.83588
  Sterimol/B4: 10.4265  Sterimol/L: 16.6376 
 
 Surface and Volume Properties
  Accessible surface: 653.355  Positive charged surface: 397.128  Negative charged surface: 256.226  Volume: 384.625
  Hydrophobic surface: 564.875  Hydrophilic surface: 88.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.