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COMGENEX-ZINC06724618

 MMsINC code: MMs01195231
Type: Neutral
Formula: C25H28FN3O2
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCC(CC1)C(=O)N)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H28FN3O2/c1-2-28-16-22(20-8-3-4-9-23(20)28)21(18-6-5-7-19(26)14-18)15-24(30)29-12-10-17(11-13-29)25(27)31/h3-9,14,16-17,21H,2,10-13,15H2,1H3,(H2,27,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.516 g/mol  logS: -4.40439  SlogP: 4.3126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18898  Sterimol/B1: 2.15212  Sterimol/B2: 2.32526  Sterimol/B3: 8.17153
  Sterimol/B4: 10.1955  Sterimol/L: 15.8045 
 
 Surface and Volume Properties
  Accessible surface: 711.373  Positive charged surface: 459.884  Negative charged surface: 246.938  Volume: 410.125
  Hydrophobic surface: 569.263  Hydrophilic surface: 142.11
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.