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COMGENEX-ZINC04719929

 MMsINC code: MMs01155195
Type: Neutral
Formula: C23H27FN4O2
SMILES:   Fc1cc(ccc1)C(=O)N(C(C)C=1NC(=O)c2c(N=1)cccc2)CCCCCCN
InChI:   InChI=1/C23H27FN4O2/c1-16(21-26-20-12-5-4-11-19(20)22(29)27-21)28(14-7-3-2-6-13-25)23(30)17-9-8-10-18(24)15-17/h4-5,8-12,15-16H,2-3,6-7,13-14,25H2,1H3,(H,26,27,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.493 g/mol  logS: -5.14656  SlogP: 3.6491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130291  Sterimol/B1: 2.69443  Sterimol/B2: 3.14685  Sterimol/B3: 6.10015
  Sterimol/B4: 9.13398  Sterimol/L: 17.8264 
 
 Surface and Volume Properties
  Accessible surface: 687.846  Positive charged surface: 443.928  Negative charged surface: 243.918  Volume: 392.5
  Hydrophobic surface: 529.488  Hydrophilic surface: 158.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01155196
COMGENEX-ZINC04719929