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IBS-ZINC01321524

 MMsINC code: MMs01767182
Type: Neutral
Formula: C24H35N2O4+
SMILES:   O(C(=O)C1N(CCC1)C(OCc1ccccc1)=O)CC1C2[N+](CCC1)(CCCC2)C
InChI:   InChI=1/C24H35N2O4/c1-26-15-6-5-13-22(26)20(11-8-16-26)18-29-23(27)21-12-7-14-25(21)24(28)30-17-19-9-3-2-4-10-19/h2-4,9-10,20-22H,5-8,11-18H2,1H3/q+1/t20-,21-,22-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.554 g/mol  logS: -3.61276  SlogP: 4.0063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077185  Sterimol/B1: 4.86083  Sterimol/B2: 4.95424  Sterimol/B3: 4.9712
  Sterimol/B4: 5.43837  Sterimol/L: 20.5057 
 
 Surface and Volume Properties
  Accessible surface: 733.409  Positive charged surface: 552.654  Negative charged surface: 180.755  Volume: 415.625
  Hydrophobic surface: 654.051  Hydrophilic surface: 79.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.