MMsINC Database Search


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MMsINC code: MMs03264295

Type: Ionized
Formula: C₂₄H₂₀NO₂-

SMILES:

O=C([O-])CCn1cc(c2c1cccc2)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21NO2/c26-23(27)15-16-25-17-21(20-13-7-8-14-22(20)25)24(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,24H,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)=70.5368 kcal/mol

Physical Properties
Molecular Weight: 354.429 g/mol	logS: -5.15239	SlogP: 4.2279	Reactive groups: 0

Topological Properties
Globularity: 0.344395	Sterimol/B1: 2.48941	Sterimol/B2: 3.82941	Sterimol/B3: 5.72566
Sterimol/B4: 9.07712	Sterimol/L: 13.3283

Surface and Volume Properties
Accessible surface: 622.889	Positive charged surface: 335.595	Negative charged surface: 285.045	Volume: 358.75
Hydrophobic surface: 522.448	Hydrophilic surface: 100.441

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:

MMs03264294
PUBCHEM-ZINC05421352