MMsINC Database Search


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MMsINC code: MMs00869566

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

OC(c1ccccc1)c1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H20N2O/c1-16-11-13-17(14-12-16)15-24-20-10-6-5-9-19(20)23-22(24)21(25)18-7-3-2-4-8-18/h2-14,21,25H,15H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.696 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.31115	SlogP: 4.83662	Reactive groups: 0

Topological Properties
Globularity: 0.137641	Sterimol/B1: 2.65451	Sterimol/B2: 3.20747	Sterimol/B3: 4.71573
Sterimol/B4: 9.26799	Sterimol/L: 15.5982

Surface and Volume Properties
Accessible surface: 594.08	Positive charged surface: 323.057	Negative charged surface: 271.023	Volume: 335.625
Hydrophobic surface: 531.402	Hydrophilic surface: 62.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.