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PUBCHEM-ZINC06081149

 MMsINC code: MMs03533334
Type: Neutral
Formula: C23H30N3O3+
SMILES:   O(CC)CN(C(=O)C[n+]1c2c([nH]c1C(O)C)cccc2)c1c(cccc1C)CC
InChI:   InChI=1/C23H29N3O3/c1-5-18-11-9-10-16(3)22(18)26(15-29-6-2)21(28)14-25-20-13-8-7-12-19(20)24-23(25)17(4)27/h7-13,17,27H,5-6,14-15H2,1-4H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -4.5062  SlogP: 3.76859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.388329  Sterimol/B1: 2.29876  Sterimol/B2: 4.8845  Sterimol/B3: 5.04125
  Sterimol/B4: 9.21601  Sterimol/L: 13.5191 
 
 Surface and Volume Properties
  Accessible surface: 632.822  Positive charged surface: 404.507  Negative charged surface: 228.315  Volume: 402.375
  Hydrophobic surface: 476.776  Hydrophilic surface: 156.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.