MMsINC Database Search


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MMsINC code: MMs02699902

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O(CCn1c2c(nc1)cccc2)c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C22H20N2O/c1-2-6-18(7-3-1)16-19-10-12-20(13-11-19)25-15-14-24-17-23-21-8-4-5-9-22(21)24/h1-13,17H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9728 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.65969	SlogP: 4.97247	Reactive groups: 0

Topological Properties
Globularity: 0.0645352	Sterimol/B1: 2.54793	Sterimol/B2: 3.02532	Sterimol/B3: 4.2857
Sterimol/B4: 6.84156	Sterimol/L: 17.1509

Surface and Volume Properties
Accessible surface: 621.687	Positive charged surface: 376.874	Negative charged surface: 244.813	Volume: 337.625
Hydrophobic surface: 587.055	Hydrophilic surface: 34.632

Pharmacophoric Properties
Hydrogen bond donors: 0	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.