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PUBCHEM-ZINC05870033

 MMsINC code: MMs03424766
Type: Neutral
Formula: C24H30N3O3+
SMILES:   O1C2=C(C(c3c1nc[n+](CCCC)c3N)c1ccc(OC)cc1)C(=O)CC(C2)(C)C
InChI:   InChI=1/C24H29N3O3/c1-5-6-11-27-14-26-23-21(22(27)25)19(15-7-9-16(29-4)10-8-15)20-17(28)12-24(2,3)13-18(20)30-23/h7-10,14,19,25H,5-6,11-13H2,1-4H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.84946  SlogP: 4.1939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113198  Sterimol/B1: 3.62384  Sterimol/B2: 4.22541  Sterimol/B3: 4.42356
  Sterimol/B4: 9.02336  Sterimol/L: 17.7786 
 
 Surface and Volume Properties
  Accessible surface: 683.952  Positive charged surface: 498.145  Negative charged surface: 185.807  Volume: 404.375
  Hydrophobic surface: 505.335  Hydrophilic surface: 178.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.