MMsINC Database Search


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MMsINC code: MMs00266109

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1)C)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2952 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -6.00208	SlogP: 4.60199	Reactive groups: 0

Topological Properties
Globularity: 0.0835293	Sterimol/B1: 2.30844	Sterimol/B2: 2.6764	Sterimol/B3: 5.67309
Sterimol/B4: 7.5808	Sterimol/L: 17.5698

Surface and Volume Properties
Accessible surface: 614.401	Positive charged surface: 354.387	Negative charged surface: 245.29	Volume: 333.125
Hydrophobic surface: 532.12	Hydrophilic surface: 82.281

Pharmacophoric Properties
Hydrogen bond donors: 2	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.