MMsINC Database Search


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MMsINC code: MMs02947462

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CCCn1c2c(nc1)cccc2)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C20H22N2O2/c1-3-7-16-10-11-19(20(14-16)23-2)24-13-6-12-22-15-21-17-8-4-5-9-18(17)22/h3-5,7-11,14-15H,6,12-13H2,1-2H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5282 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.22255	SlogP: 4.8135	Reactive groups: 0

Topological Properties
Globularity: 0.0545795	Sterimol/B1: 2.55751	Sterimol/B2: 4.1553	Sterimol/B3: 5.1306
Sterimol/B4: 8.03039	Sterimol/L: 19.6429

Surface and Volume Properties
Accessible surface: 636.451	Positive charged surface: 432.696	Negative charged surface: 203.755	Volume: 333
Hydrophobic surface: 580.564	Hydrophilic surface: 55.887

Pharmacophoric Properties
Hydrogen bond donors: 0	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.