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PUBCHEM-ZINC03736561

 MMsINC code: MMs03064022
Type: Ionized
Formula: C21H25N2O2+
SMILES:   O(C)c1ccc(cc1C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1)C
InChI:   InChI=1/C21H24N2O2/c1-4-25-14-6-7-18-16(12-14)15-9-10-22-20(21(15)23-18)17-11-13(2)5-8-19(17)24-3/h5-8,11-12,20,22-23H,4,9-10H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -4.39747  SlogP: 3.18799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926291  Sterimol/B1: 4.05612  Sterimol/B2: 4.28392  Sterimol/B3: 5.45312
  Sterimol/B4: 5.61453  Sterimol/L: 18.0613 
 
 Surface and Volume Properties
  Accessible surface: 635.025  Positive charged surface: 481.518  Negative charged surface: 148.121  Volume: 347.875
  Hydrophobic surface: 552.568  Hydrophilic surface: 82.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03064021
PUBCHEM-ZINC03736561