MMsINC Database Search


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MMsINC code: MMs00504656

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O(C)c1ccc(cc1)-c1nc2c(n1C(C)c1ccccc1)cccc2

InChI:

InChI=1/C22H20N2O/c1-16(17-8-4-3-5-9-17)24-21-11-7-6-10-20(21)23-22(24)18-12-14-19(25-2)15-13-18/h3-16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.91 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -6.52974	SlogP: 5.4167	Reactive groups: 0

Topological Properties
Globularity: 0.0772647	Sterimol/B1: 2.31392	Sterimol/B2: 3.46507	Sterimol/B3: 4.94133
Sterimol/B4: 7.3957	Sterimol/L: 15.6931

Surface and Volume Properties
Accessible surface: 573.732	Positive charged surface: 357.907	Negative charged surface: 215.826	Volume: 330.75
Hydrophobic surface: 525.798	Hydrophilic surface: 47.934

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.