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COMGENEX-ZINC06801615

 MMsINC code: MMs01210985
Type: Neutral
Formula: C21H30F2N3O3+
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C21H29F2N3O3/c1-14-6-8-21(9-7-14)26(20(28)16-5-4-15(22)12-17(16)23)18(13-29-21)19(27)24-10-11-25(2)3/h4-5,12,14,18H,6-11,13H2,1-3H3,(H,24,27)/p+1/t14-,18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.485 g/mol  logS: -4.39485  SlogP: 0.9729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11096  Sterimol/B1: 2.94549  Sterimol/B2: 3.48511  Sterimol/B3: 4.84161
  Sterimol/B4: 9.1359  Sterimol/L: 16.991 
 
 Surface and Volume Properties
  Accessible surface: 658.693  Positive charged surface: 492.69  Negative charged surface: 166.003  Volume: 391.5
  Hydrophobic surface: 533.497  Hydrophilic surface: 125.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01210986
COMGENEX-ZINC06801615