MMsINC Database Search


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MMsINC code: MMs02918731

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C22H20N2O/c1-14-15(2)24(3)21-12-11-17(13-19(14)21)22(25)23-20-10-6-8-16-7-4-5-9-18(16)20/h4-13H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4782 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.89052	SlogP: 5.55984	Reactive groups: 0

Topological Properties
Globularity: 0.0196461	Sterimol/B1: 2.19483	Sterimol/B2: 2.48843	Sterimol/B3: 3.53442
Sterimol/B4: 7.34502	Sterimol/L: 17.6718

Surface and Volume Properties
Accessible surface: 592.395	Positive charged surface: 342.24	Negative charged surface: 233.854	Volume: 332.25
Hydrophobic surface: 553.095	Hydrophilic surface: 39.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.