MMsINC Database Search


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MMsINC code: MMs02477445

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

Oc1ccccc1C1=NC(NC(C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20N2O/c25-21-14-8-7-13-18(21)20-15-19(16-9-3-1-4-10-16)23-22(24-20)17-11-5-2-6-12-17/h1-14,19,22-23,25H,15H2/t19-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1673 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -4.63684	SlogP: 4.8057	Reactive groups: 0

Topological Properties
Globularity: 0.0862077	Sterimol/B1: 3.23313	Sterimol/B2: 4.13611	Sterimol/B3: 5.92581
Sterimol/B4: 8.08626	Sterimol/L: 14.7466

Surface and Volume Properties
Accessible surface: 591.159	Positive charged surface: 334.414	Negative charged surface: 256.745	Volume: 334.375
Hydrophobic surface: 550.544	Hydrophilic surface: 40.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.