MMsINC Database Search


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MMsINC code: MMs00855328

Type: Ionized
Formula: C₂₁H₂₀NO₂-

SMILES:

O=C([O-])CCc1n(CCc2ccccc2)c(cc1)-c1ccccc1

InChI:

InChI=1/C21H21NO2/c23-21(24)14-12-19-11-13-20(18-9-5-2-6-10-18)22(19)16-15-17-7-3-1-4-8-17/h1-11,13H,12,14-16H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9934 kcal/mol

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -4.27282	SlogP: 3.34664	Reactive groups: 0

Topological Properties
Globularity: 0.116267	Sterimol/B1: 2.39635	Sterimol/B2: 3.49413	Sterimol/B3: 3.86506
Sterimol/B4: 10.5032	Sterimol/L: 13.5596

Surface and Volume Properties
Accessible surface: 565.307	Positive charged surface: 311.652	Negative charged surface: 253.654	Volume: 328.875
Hydrophobic surface: 478.038	Hydrophilic surface: 87.269

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:

MMs00855327
CHEMDIV-ZINC00559579