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CHEMBRIDGE-ZINC04986644

 MMsINC code: MMs00820114
Type: Ionized
Formula: C20H28NO3+
SMILES:   O(C)c1cc(OC)ccc1C[NH2+]C(CCc1ccc(OC)cc1)C
InChI:   InChI=1/C20H27NO3/c1-15(5-6-16-7-10-18(22-2)11-8-16)21-14-17-9-12-19(23-3)13-20(17)24-4/h7-13,15,21H,5-6,14H2,1-4H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.448 g/mol  logS: -3.61048  SlogP: 3.06347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563617  Sterimol/B1: 2.17315  Sterimol/B2: 2.92359  Sterimol/B3: 4.64615
  Sterimol/B4: 8.36883  Sterimol/L: 19.4954 
 
 Surface and Volume Properties
  Accessible surface: 644.597  Positive charged surface: 499.827  Negative charged surface: 144.769  Volume: 351.625
  Hydrophobic surface: 591.93  Hydrophilic surface: 52.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00820113
CHEMBRIDGE-ZINC04986644