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CHEMDIV-ZINC06749352

 MMsINC code: MMs01012020
Type: Tautomer
Formula: C25H28FN3O2
SMILES:   Fc1ccccc1N1CCN(CC1)CC\N=C/1\C(C(=O)C\1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H28FN3O2/c1-17(2)18-7-9-19(10-8-18)22-23(25(31)24(22)30)27-11-12-28-13-15-29(16-14-28)21-6-4-3-5-20(21)26/h3-10,17,22H,11-16H2,1-2H3/b27-23-/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.516 g/mol  logS: -6.09995  SlogP: 3.4477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449116  Sterimol/B1: 3.32651  Sterimol/B2: 3.82384  Sterimol/B3: 4.59755
  Sterimol/B4: 6.02605  Sterimol/L: 22.0564 
 
 Surface and Volume Properties
  Accessible surface: 739.618  Positive charged surface: 448.578  Negative charged surface: 274.848  Volume: 414.875
  Hydrophobic surface: 588.114  Hydrophilic surface: 151.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01012019
CHEMDIV-ZINC06749352