MMsINC Database Search


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MMsINC code: MMs03071799

Type: Ionized
Formula: C₂₀H₁₈NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C(C)C)-c1ccccc1C

InChI:

InChI=1/C20H19NO2/c1-12(2)14-8-9-18-16(10-14)17(20(22)23)11-19(21-18)15-7-5-4-6-13(15)3/h4-12H,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.859 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -6.57673	SlogP: 3.69712	Reactive groups: 0

Topological Properties
Globularity: 0.0742663	Sterimol/B1: 2.16771	Sterimol/B2: 2.44978	Sterimol/B3: 4.90181
Sterimol/B4: 7.93487	Sterimol/L: 16.4449

Surface and Volume Properties
Accessible surface: 561.966	Positive charged surface: 308.431	Negative charged surface: 245.495	Volume: 309.625
Hydrophobic surface: 429.932	Hydrophilic surface: 132.034

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:

MMs03071798
PUBCHEM-ZINC03757246