MMsINC Database Search


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MMsINC code: MMs00855494

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O(C)c1ccc(cc1)Cc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H20N2O/c1-25-19-13-11-17(12-14-19)15-22-23-20-9-5-6-10-21(20)24(22)16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8847 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.15162	SlogP: 4.95037	Reactive groups: 0

Topological Properties
Globularity: 0.097089	Sterimol/B1: 3.16515	Sterimol/B2: 4.32831	Sterimol/B3: 5.47176
Sterimol/B4: 6.85776	Sterimol/L: 16.644

Surface and Volume Properties
Accessible surface: 590.52	Positive charged surface: 359.883	Negative charged surface: 230.637	Volume: 337.25
Hydrophobic surface: 552.536	Hydrophilic surface: 37.984

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.