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IFLAB-ZINC02974597

 MMsINC code: MMs02004258
Type: Neutral
Formula: C23H29N2O4+
SMILES:   O(C)c1cc(ccc1OC)C1(O)N2C(=[N+](C1)c1ccc(OC)cc1)CCCCC2
InChI:   InChI=1/C23H29N2O4/c1-27-19-11-9-18(10-12-19)24-16-23(26,25-14-6-4-5-7-22(24)25)17-8-13-20(28-2)21(15-17)29-3/h8-13,15,26H,4-7,14,16H2,1-3H3/q+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -4.00274  SlogP: 3.8013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231377  Sterimol/B1: 2.29001  Sterimol/B2: 3.94418  Sterimol/B3: 6.14463
  Sterimol/B4: 8.52458  Sterimol/L: 16.8313 
 
 Surface and Volume Properties
  Accessible surface: 666.526  Positive charged surface: 523.716  Negative charged surface: 142.809  Volume: 393.125
  Hydrophobic surface: 593.186  Hydrophilic surface: 73.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.