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CHEMDIV-ZINC06795731

 MMsINC code: MMs01025186
Type: Neutral
Formula: C25H29FN2O2
SMILES:   Fc1ccc(cc1)Cn1c2c(ccc(c2)C)c(CNC2CCCCCC2)c1C(O)=O
InChI:   InChI=1/C25H29FN2O2/c1-17-8-13-21-22(15-27-20-6-4-2-3-5-7-20)24(25(29)30)28(23(21)14-17)16-18-9-11-19(26)12-10-18/h8-14,20,27H,2-7,15-16H2,1H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.517 g/mol  logS: -5.95477  SlogP: 6.18052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747688  Sterimol/B1: 2.41455  Sterimol/B2: 3.19357  Sterimol/B3: 4.49096
  Sterimol/B4: 10.2017  Sterimol/L: 17.4507 
 
 Surface and Volume Properties
  Accessible surface: 675.413  Positive charged surface: 428.839  Negative charged surface: 242.648  Volume: 403.75
  Hydrophobic surface: 580.644  Hydrophilic surface: 94.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.