MMsINC Database Search


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MMsINC code: MMs03416248

Type: Ionized
Formula: C₂₄H₂₀NO₂-

SMILES:

O=C([O-])CCc1c2c([nH]c1C(c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C24H21NO2/c26-22(27)16-15-20-19-13-7-8-14-21(19)25-24(20)23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,23,25H,15-16H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.18 kcal/mol

Physical Properties
Molecular Weight: 354.429 g/mol	logS: -5.44633	SlogP: 4.03057	Reactive groups: 0

Topological Properties
Globularity: 0.25733	Sterimol/B1: 2.58669	Sterimol/B2: 3.86841	Sterimol/B3: 5.42863
Sterimol/B4: 9.00228	Sterimol/L: 13.4752

Surface and Volume Properties
Accessible surface: 612.699	Positive charged surface: 326.459	Negative charged surface: 282.163	Volume: 361
Hydrophobic surface: 512.262	Hydrophilic surface: 100.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03416247
PUBCHEM-ZINC05850073