MMsINC Database Search


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MMsINC code: MMs00498032

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O(C)c1ccc(cc1)-c1nc2c(n1Cc1ccccc1C)cccc2

InChI:

InChI=1/C22H20N2O/c1-16-7-3-4-8-18(16)15-24-21-10-6-5-9-20(21)23-22(24)17-11-13-19(25-2)14-12-17/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.794 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -6.67645	SlogP: 5.33502	Reactive groups: 0

Topological Properties
Globularity: 0.115571	Sterimol/B1: 2.27461	Sterimol/B2: 3.25795	Sterimol/B3: 6.08818
Sterimol/B4: 8.50606	Sterimol/L: 15.5443

Surface and Volume Properties
Accessible surface: 583.777	Positive charged surface: 351.568	Negative charged surface: 232.208	Volume: 332.875
Hydrophobic surface: 546.16	Hydrophilic surface: 37.617

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.