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COMGENEX-ZINC06735451

 MMsINC code: MMs01197734
Type: Neutral
Formula: C25H30FN3O2
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCN1CCOCC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C25H30FN3O2/c1-2-18-5-4-8-21-23(17-28-25(18)21)22(19-6-3-7-20(26)15-19)16-24(30)27-9-10-29-11-13-31-14-12-29/h3-8,15,17,22,28H,2,9-14,16H2,1H3,(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.532 g/mol  logS: -4.5668  SlogP: 3.83977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833205  Sterimol/B1: 2.33032  Sterimol/B2: 2.54706  Sterimol/B3: 6.34439
  Sterimol/B4: 9.92601  Sterimol/L: 20.1756 
 
 Surface and Volume Properties
  Accessible surface: 736.035  Positive charged surface: 515.984  Negative charged surface: 216.061  Volume: 418.75
  Hydrophobic surface: 632.136  Hydrophilic surface: 103.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01197735
COMGENEX-ZINC06735451