MMsINC Database Search


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MMsINC code: MMs00853720

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O(C)c1ccccc1Cn1c2c(nc1Cc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5311 kcal/mol

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

Topological Properties
Globularity: 0.132851	Sterimol/B1: 3.32643	Sterimol/B2: 4.47778	Sterimol/B3: 6.00242
Sterimol/B4: 6.69725	Sterimol/L: 14.588

Surface and Volume Properties
Accessible surface: 574.525	Positive charged surface: 352.774	Negative charged surface: 221.75	Volume: 335.625
Hydrophobic surface: 545.612	Hydrophilic surface: 28.913

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.