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COMGENEX-ZINC06770141

 MMsINC code: MMs01203353
Type: Neutral
Formula: C22H34N3O3+
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCC(CC2)C)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C22H33N3O3/c1-16-5-7-18(8-6-16)21(27)25-19(20(26)23-13-14-24(3)4)15-28-22(25)11-9-17(2)10-12-22/h5-8,17,19H,9-15H2,1-4H3,(H,23,26)/p+1/t17-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8729 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: 0.103294  Sterimol/B1: 2.41519  Sterimol/B2: 3.36852  Sterimol/B3: 4.6942
  Sterimol/B4: 11.505  Sterimol/L: 16.8512 
 
 Surface and Volume Properties
  Accessible surface: 683.665  Positive charged surface: 551.156  Negative charged surface: 132.509  Volume: 406
  Hydrophobic surface: 554.813  Hydrophilic surface: 128.852
 
 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


MMs01203354
COMGENEX-ZINC06770141