MMsINC Database Search


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MMsINC code: MMs00845921

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(CC)c1ccccc1NC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C20H19NO3/c1-3-24-18-11-7-6-10-17(18)21-20(22)16-12-14-8-4-5-9-15(14)13-19(16)23-2/h4-13H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.678 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.66072	SlogP: 4.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0289711	Sterimol/B1: 2.38262	Sterimol/B2: 2.39527	Sterimol/B3: 3.70501
Sterimol/B4: 9.32202	Sterimol/L: 15.198

Surface and Volume Properties
Accessible surface: 595.204	Positive charged surface: 389.469	Negative charged surface: 196.58	Volume: 315.875
Hydrophobic surface: 535.625	Hydrophilic surface: 59.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.