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MMsINC code: MMs00852498

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C(NCCn1c2c(cc1C)cccc2)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3181 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.70053	SlogP: 4.79932	Reactive groups: 0

Topological Properties
Globularity: 0.103465	Sterimol/B1: 2.23435	Sterimol/B2: 4.47209	Sterimol/B3: 5.45208
Sterimol/B4: 8.21699	Sterimol/L: 17.6297

Surface and Volume Properties
Accessible surface: 602.795	Positive charged surface: 331.086	Negative charged surface: 256.446	Volume: 336
Hydrophobic surface: 563.906	Hydrophilic surface: 38.889

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.