MMsINC Database Search


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MMsINC code: MMs00832250

Type: Ionized
Formula: C₂₁H₂₀NO₂-

SMILES:

O=C([O-])CCc1n(c(cc1)-c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H21NO2/c1-15-3-7-17(8-4-15)20-13-11-19(12-14-21(23)24)22(20)18-9-5-16(2)6-10-18/h3-11,13H,12,14H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8425 kcal/mol

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -5.21515	SlogP: 3.44361	Reactive groups: 0

Topological Properties
Globularity: 0.0911129	Sterimol/B1: 3.07097	Sterimol/B2: 3.8826	Sterimol/B3: 5.4394
Sterimol/B4: 6.78919	Sterimol/L: 15.9376

Surface and Volume Properties
Accessible surface: 578.352	Positive charged surface: 333.931	Negative charged surface: 244.42	Volume: 330.875
Hydrophobic surface: 487.407	Hydrophilic surface: 90.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00832249
CHEMDIV-ZINC00094828