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COMGENEX-ZINC04381124

 MMsINC code: MMs01135446
Type: Neutral
Formula: C23H28FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCCCCC)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H28FN3O/c1-3-4-5-6-12-25-22(28)15-20(18-10-7-11-19(24)14-18)21-16-26-23-17(2)9-8-13-27(21)23/h7-11,13-14,16,20H,3-6,12,15H2,1-2H3,(H,25,28)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=55.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.495 g/mol  logS: -4.88719  SlogP: 5.1283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598907  Sterimol/B1: 3.36461  Sterimol/B2: 4.25174  Sterimol/B3: 4.83462
  Sterimol/B4: 7.81602  Sterimol/L: 21.2756 
 
 Surface and Volume Properties
  Accessible surface: 708.838  Positive charged surface: 472.695  Negative charged surface: 236.143  Volume: 385.375
  Hydrophobic surface: 635.769  Hydrophilic surface: 73.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.