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CHEMBRIDGE-ZINC02709936

 MMsINC code: MMs00713833
Type: Ionized
Formula: C18H31N2O3+
SMILES:   O(CCOCC(O)CN1CC[NH+](CC1)C)c1c(cccc1C)C
InChI:   InChI=1/C18H30N2O3/c1-15-5-4-6-16(2)18(15)23-12-11-22-14-17(21)13-20-9-7-19(3)8-10-20/h4-6,17,21H,7-14H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.457 g/mol  logS: -1.61653  SlogP: -0.10996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391571  Sterimol/B1: 2.6851  Sterimol/B2: 3.00555  Sterimol/B3: 4.35221
  Sterimol/B4: 6.47621  Sterimol/L: 19.3743 
 
 Surface and Volume Properties
  Accessible surface: 642.257  Positive charged surface: 518.006  Negative charged surface: 124.251  Volume: 344.5
  Hydrophobic surface: 554.629  Hydrophilic surface: 87.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00713832
CHEMBRIDGE-ZINC02709936