MMsINC Database Search


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MMsINC code: MMs00831846

Type: Ionized
Formula: C₂₀H₁₆NO₂-

SMILES:

O=C([O-])c1c2CC(CCc2nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C20H17NO2/c22-20(23)19-15-8-4-5-9-17(15)21-18-11-10-14(12-16(18)19)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,22,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1166 kcal/mol

Physical Properties
Molecular Weight: 302.353 g/mol	logS: -4.79424	SlogP: 2.87074	Reactive groups: 0

Topological Properties
Globularity: 0.0626479	Sterimol/B1: 3.59326	Sterimol/B2: 3.93206	Sterimol/B3: 4.25259
Sterimol/B4: 5.35648	Sterimol/L: 16.5681

Surface and Volume Properties
Accessible surface: 532.738	Positive charged surface: 286.53	Negative charged surface: 240.735	Volume: 296
Hydrophobic surface: 442.851	Hydrophilic surface: 89.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs00831845
CHEMDIV-ZINC00089203