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CHEMDIV-ZINC04670224

 MMsINC code: MMs00940994
Type: Ionized
Formula: C19H31N2O3+
SMILES:   O1c2c(cc(OCC)cc2)C(NCC[NH+]2CCOCC2)CC1(C)C
InChI:   InChI=1/C19H30N2O3/c1-4-23-15-5-6-18-16(13-15)17(14-19(2,3)24-18)20-7-8-21-9-11-22-12-10-21/h5-6,13,17,20H,4,7-12,14H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -2.72336  SlogP: 1.2877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729461  Sterimol/B1: 2.00503  Sterimol/B2: 3.71363  Sterimol/B3: 3.91701
  Sterimol/B4: 11.6374  Sterimol/L: 15.6852 
 
 Surface and Volume Properties
  Accessible surface: 645.383  Positive charged surface: 520.204  Negative charged surface: 125.179  Volume: 352.5
  Hydrophobic surface: 531.5  Hydrophilic surface: 113.883
 
 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:


MMs00940993
CHEMDIV-ZINC04670224