MMsINC Database Search


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MMsINC code: MMs03200652

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN2CCCC2)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C20H19NO3/c22-18-9-8-15-19(23)17(14-6-2-1-3-7-14)13-24-20(15)16(18)12-21-10-4-5-11-21/h1-3,6-9,13,23H,4-5,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1046 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.33724	SlogP: 3.3586	Reactive groups: 1

Topological Properties
Globularity: 0.0867071	Sterimol/B1: 3.24454	Sterimol/B2: 3.71392	Sterimol/B3: 3.79495
Sterimol/B4: 7.51087	Sterimol/L: 15.8412

Surface and Volume Properties
Accessible surface: 563.855	Positive charged surface: 355.911	Negative charged surface: 203.534	Volume: 311.625
Hydrophobic surface: 486.599	Hydrophilic surface: 77.256

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03200653
PUBCHEM-ZINC05103922