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IFLAB-ZINC02966290

 MMsINC code: MMs02004026
Type: Neutral
Formula: C23H29N2O3+
SMILES:   O(C)c1cc(ccc1OC)C1(O)N2C(=[N+](C1)c1cc(ccc1C)C)CCCC2
InChI:   InChI=1/C23H29N2O3/c1-16-8-9-17(2)19(13-16)24-15-23(26,25-12-6-5-7-22(24)25)18-10-11-20(27-3)21(14-18)28-4/h8-11,13-14,26H,5-7,12,15H2,1-4H3/q+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -4.38498  SlogP: 4.01944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303536  Sterimol/B1: 2.17427  Sterimol/B2: 3.98509  Sterimol/B3: 5.55949
  Sterimol/B4: 9.5012  Sterimol/L: 14.6293 
 
 Surface and Volume Properties
  Accessible surface: 651.951  Positive charged surface: 493.918  Negative charged surface: 158.033  Volume: 388.25
  Hydrophobic surface: 592.268  Hydrophilic surface: 59.683
 
 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.