MMsINC Database Search


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MMsINC code: MMs02670166

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C22H20N2O2/c25-21(23-20-11-10-17-8-4-5-9-18(17)12-20)15-24-14-19(13-22(24)26)16-6-2-1-3-7-16/h1-12,19H,13-15H2,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2462 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.26612	SlogP: 3.7944	Reactive groups: 0

Topological Properties
Globularity: 0.074355	Sterimol/B1: 2.40545	Sterimol/B2: 2.62767	Sterimol/B3: 5.58504
Sterimol/B4: 7.4991	Sterimol/L: 17.7696

Surface and Volume Properties
Accessible surface: 624.912	Positive charged surface: 365.249	Negative charged surface: 248.235	Volume: 338.625
Hydrophobic surface: 543.3	Hydrophilic surface: 81.612

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

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Ions/Tautomers related molecules: no related molecules available.