MMsINC Database Search


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MMsINC code: MMs00271963

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1ncc(cc1)CCCCC

InChI:

InChI=1/C17H19NO2/c1-2-3-4-5-13-6-11-16(18-12-13)14-7-9-15(10-8-14)17(19)20/h6-12H,2-5H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7897 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.97312	SlogP: 2.84477	Reactive groups: 0

Topological Properties
Globularity: 0.0370212	Sterimol/B1: 2.63708	Sterimol/B2: 3.47626	Sterimol/B3: 3.91906
Sterimol/B4: 4.30602	Sterimol/L: 19.0226

Surface and Volume Properties
Accessible surface: 541.598	Positive charged surface: 329.701	Negative charged surface: 206.993	Volume: 280.875
Hydrophobic surface: 419.3	Hydrophilic surface: 122.298

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:

MMs00271962
ASINEX-ZINC02464415