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IFLAB-ZINC02966258

 MMsINC code: MMs02004010
Type: Neutral
Formula: C23H29N2O2+
SMILES:   O(CC)c1ccc(cc1)C1(O)N2C(=[N+](C1)c1cccc(C)c1C)CCCC2
InChI:   InChI=1/C23H29N2O2/c1-4-27-20-13-11-19(12-14-20)23(26)16-24(22-10-5-6-15-25(22)23)21-9-7-8-17(2)18(21)3/h7-9,11-14,26H,4-6,10,15-16H2,1-3H3/q+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -4.66181  SlogP: 4.40094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208563  Sterimol/B1: 3.74929  Sterimol/B2: 4.27891  Sterimol/B3: 5.6142
  Sterimol/B4: 7.78979  Sterimol/L: 16.4338 
 
 Surface and Volume Properties
  Accessible surface: 633.861  Positive charged surface: 447.826  Negative charged surface: 186.035  Volume: 378.375
  Hydrophobic surface: 558.368  Hydrophilic surface: 75.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.