MMsINC Database Search


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MMsINC code: MMs01736971

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C)c1cc2c(cc1OC)CCN=C2CCc1ccc(OC)cc1

InChI:

InChI=1/C20H23NO3/c1-22-16-7-4-14(5-8-16)6-9-18-17-13-20(24-3)19(23-2)12-15(17)10-11-21-18/h4-5,7-8,12-13H,6,9-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.395 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.83086	SlogP: 3.69034	Reactive groups: 0

Topological Properties
Globularity: 0.0466236	Sterimol/B1: 3.12817	Sterimol/B2: 4.39945	Sterimol/B3: 5.04236
Sterimol/B4: 6.87574	Sterimol/L: 18.8469

Surface and Volume Properties
Accessible surface: 621.014	Positive charged surface: 492.436	Negative charged surface: 128.578	Volume: 329.375
Hydrophobic surface: 582.411	Hydrophilic surface: 38.603

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.