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COMGENEX-ZINC06833343

 MMsINC code: MMs01212638
Type: Neutral
Formula: C22H34N3O3+
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCC(CC2)C)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C22H33N3O3/c1-16-9-11-22(12-10-16)25(21(27)18-8-6-5-7-17(18)2)19(15-28-22)20(26)23-13-14-24(3)4/h5-8,16,19H,9-15H2,1-4H3,(H,23,26)/p+1/t16-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -4.27881  SlogP: 1.00312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142098  Sterimol/B1: 2.15569  Sterimol/B2: 4.71402  Sterimol/B3: 6.95455
  Sterimol/B4: 7.13237  Sterimol/L: 17.0189 
 
 Surface and Volume Properties
  Accessible surface: 659.226  Positive charged surface: 527.396  Negative charged surface: 131.83  Volume: 405.5
  Hydrophobic surface: 540.969  Hydrophilic surface: 118.257
 
 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


MMs01212639
COMGENEX-ZINC06833343