MMsINC Database Search


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MMsINC code: MMs00792670

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

Oc1ccc2c(cccc2)c1CNc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H19NO3/c1-2-24-20(23)15-7-10-16(11-8-15)21-13-18-17-6-4-3-5-14(17)9-12-19(18)22/h3-12,21-22H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5245 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.17411	SlogP: 4.6006	Reactive groups: 0

Topological Properties
Globularity: 0.058115	Sterimol/B1: 2.15706	Sterimol/B2: 4.67616	Sterimol/B3: 5.35699
Sterimol/B4: 5.79807	Sterimol/L: 18.7134

Surface and Volume Properties
Accessible surface: 600.865	Positive charged surface: 357.629	Negative charged surface: 233.252	Volume: 316.75
Hydrophobic surface: 484.419	Hydrophilic surface: 116.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.