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COMGENEX-ZINC06688861

 MMsINC code: MMs01183895
Type: Neutral
Formula: C22H30N3O3+
SMILES:   O1C(OCC1CN(C(=O)C1CCc2c(C1)cccc2)Cc1[nH+]ccn1C)(C)C
InChI:   InChI=1/C22H29N3O3/c1-22(2)27-15-19(28-22)13-25(14-20-23-10-11-24(20)3)21(26)18-9-8-16-6-4-5-7-17(16)12-18/h4-7,10-11,18-19H,8-9,12-15H2,1-3H3/p+1/t18-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -3.16012  SlogP: 2.74994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188307  Sterimol/B1: 2.27339  Sterimol/B2: 3.8319  Sterimol/B3: 5.3989
  Sterimol/B4: 9.994  Sterimol/L: 16.5065 
 
 Surface and Volume Properties
  Accessible surface: 665.964  Positive charged surface: 510.428  Negative charged surface: 155.536  Volume: 388.875
  Hydrophobic surface: 509.641  Hydrophilic surface: 156.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs01183896
COMGENEX-ZINC06688861