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COMGENEX-ZINC04407568

 MMsINC code: MMs01136792
Type: Neutral
Formula: C25H30FN3O
SMILES:   Fc1cc(ccc1)Cn1cccc1CN(CCCC)C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C25H30FN3O/c1-3-5-15-29(25(30)27-23-13-11-20(4-2)12-14-23)19-24-10-7-16-28(24)18-21-8-6-9-22(26)17-21/h6-14,16-17H,3-5,15,18-19H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.533 g/mol  logS: -5.67647  SlogP: 6.60487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797189  Sterimol/B1: 2.39895  Sterimol/B2: 3.68348  Sterimol/B3: 5.47972
  Sterimol/B4: 10.6487  Sterimol/L: 19.7047 
 
 Surface and Volume Properties
  Accessible surface: 739.927  Positive charged surface: 451.777  Negative charged surface: 288.15  Volume: 421.125
  Hydrophobic surface: 640.958  Hydrophilic surface: 98.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.