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IBS-ZINC02128844

 MMsINC code: MMs01792135
Type: Ionized
Formula: C23H33N2O4+
SMILES:   O(C(=O)C1N(CCC1)C(OCc1ccccc1)=O)CC1C2[NH+](CCC1)CCCC2
InChI:   InChI=1/C23H32N2O4/c26-22(28-17-19-10-6-14-24-13-5-4-11-20(19)24)21-12-7-15-25(21)23(27)29-16-18-8-2-1-3-9-18/h1-3,8-9,19-21H,4-7,10-17H2/p+1/t19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -3.71875  SlogP: 2.4446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494236  Sterimol/B1: 3.41181  Sterimol/B2: 3.76482  Sterimol/B3: 3.84377
  Sterimol/B4: 7.96571  Sterimol/L: 20.1532 
 
 Surface and Volume Properties
  Accessible surface: 731.141  Positive charged surface: 554.485  Negative charged surface: 176.656  Volume: 405.75
  Hydrophobic surface: 650.575  Hydrophilic surface: 80.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01792134
IBS-ZINC02128844