MMsINC Database Search


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MMsINC code: MMs03222766

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(\C=C\c1ccc(N(CC)CC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H23NO/c1-4-21(5-2)19-13-8-17(9-14-19)10-15-20(22)18-11-6-16(3)7-12-18/h6-15H,4-5H2,1-3H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8436 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -5.01926	SlogP: 4.73732	Reactive groups: 1

Topological Properties
Globularity: 0.021667	Sterimol/B1: 2.07273	Sterimol/B2: 2.5551	Sterimol/B3: 4.46176
Sterimol/B4: 7.22045	Sterimol/L: 18.4794

Surface and Volume Properties
Accessible surface: 606.486	Positive charged surface: 357.332	Negative charged surface: 249.154	Volume: 317.25
Hydrophobic surface: 511.319	Hydrophilic surface: 95.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.