MMsINC Database Search


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MMsINC code: MMs03954391

Type: Ionized
Formula: C₂₀H₂₂NO₂-

SMILES:

O=C([O-])\C=C\c1ccc(cc1)-c1ncc(cc1)CCCCCC

InChI:

InChI=1/C20H23NO2/c1-2-3-4-5-6-17-9-13-19(21-15-17)18-11-7-16(8-12-18)10-14-20(22)23/h7-15H,2-6H2,1H3,(H,22,23)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5537 kcal/mol

Physical Properties
Molecular Weight: 308.401 g/mol	logS: -5.99416	SlogP: 3.63447	Reactive groups: 0

Topological Properties
Globularity: 0.031443	Sterimol/B1: 2.53695	Sterimol/B2: 2.54832	Sterimol/B3: 4.98572
Sterimol/B4: 5.01367	Sterimol/L: 22.6768

Surface and Volume Properties
Accessible surface: 631.766	Positive charged surface: 395.52	Negative charged surface: 232.39	Volume: 326.25
Hydrophobic surface: 485.769	Hydrophilic surface: 145.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03954390
VITASM-ZINC04663238