MMsINC Database Search


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MMsINC code: MMs03070288

Type: Ionized
Formula: C₂₀H₂₀NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C20H21NO2/c1-12(2)14-5-7-15(8-6-14)20-17(11-19(22)23)16-10-13(3)4-9-18(16)21-20/h4-10,12,21H,11H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0533 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -6.33956	SlogP: 3.55909	Reactive groups: 0

Topological Properties
Globularity: 0.0506088	Sterimol/B1: 3.12905	Sterimol/B2: 4.04138	Sterimol/B3: 4.95548
Sterimol/B4: 5.14421	Sterimol/L: 17.1996

Surface and Volume Properties
Accessible surface: 576.311	Positive charged surface: 342.161	Negative charged surface: 229.988	Volume: 316.25
Hydrophobic surface: 440.887	Hydrophilic surface: 135.424

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:

MMs03070287
PUBCHEM-ZINC03752542