MMsINC Database Search


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MMsINC code: MMs03068280

Type: Ionized
Formula: C₂₄H₂₂NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1c2c(ccc1)cccc2)C(C)(C)C

InChI:

InChI=1/C24H23NO2/c1-24(2,3)16-11-12-21-19(13-16)20(14-22(26)27)23(25-21)18-10-6-8-15-7-4-5-9-17(15)18/h4-13,25H,14H2,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5122 kcal/mol

Physical Properties
Molecular Weight: 356.445 g/mol	logS: -8.25874	SlogP: 4.57797	Reactive groups: 0

Topological Properties
Globularity: 0.0762096	Sterimol/B1: 3.16831	Sterimol/B2: 3.68661	Sterimol/B3: 4.21903
Sterimol/B4: 6.98657	Sterimol/L: 16.8929

Surface and Volume Properties
Accessible surface: 615.731	Positive charged surface: 343.652	Negative charged surface: 258.64	Volume: 362.5
Hydrophobic surface: 483.03	Hydrophilic surface: 132.701

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:

MMs03068279
PUBCHEM-ZINC03746183