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COMGENEX-ZINC06776742

 MMsINC code: MMs01208998
Type: Tautomer
Formula: C21H30FN3O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)NCCN(C)C
InChI:   InChI=1/C21H30FN3O3/c1-15-7-6-10-21(13-15)25(20(27)16-8-4-5-9-17(16)22)18(14-28-21)19(26)23-11-12-24(2)3/h4-5,8-9,15,18H,6-7,10-14H2,1-3H3,(H,23,26)/t15-,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=376.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.487 g/mol  logS: -4.12426  SlogP: 2.2509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916789  Sterimol/B1: 2.17043  Sterimol/B2: 2.49624  Sterimol/B3: 6.60307
  Sterimol/B4: 8.27012  Sterimol/L: 17.2992 
 
 Surface and Volume Properties
  Accessible surface: 634.2  Positive charged surface: 481.393  Negative charged surface: 152.806  Volume: 373.5
  Hydrophobic surface: 557.805  Hydrophilic surface: 76.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01208997
COMGENEX-ZINC06776742