MMsINC Database Search


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MMsINC code: MMs03071432

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2C(C)C)c(c1)C(O)=O

InChI:

InChI=1/C20H19NO3/c1-12(2)15-8-5-9-16-17(20(22)23)11-18(21-19(15)16)13-6-4-7-14(10-13)24-3/h4-12H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0526 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.57929	SlogP: 4.732	Reactive groups: 0

Topological Properties
Globularity: 0.0404446	Sterimol/B1: 2.36625	Sterimol/B2: 2.51939	Sterimol/B3: 4.88102
Sterimol/B4: 10.3401	Sterimol/L: 14.7447

Surface and Volume Properties
Accessible surface: 568.793	Positive charged surface: 353.557	Negative charged surface: 205.139	Volume: 314.25
Hydrophobic surface: 415.333	Hydrophilic surface: 153.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03071433
PUBCHEM-ZINC03756822