MMsINC Database Search


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MMsINC code: MMs02020815

Type: Neutral
Formula: C₂₃H₂₀N₂O

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H20N2O/c1-16-13-21-14-17(7-12-22(21)25-16)15-24-23(26)20-10-8-19(9-11-20)18-5-3-2-4-6-18/h2-14,25H,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.435 kcal/mol

Physical Properties
Molecular Weight: 340.426 g/mol	logS: -6.32858	SlogP: 5.33972	Reactive groups: 0

Topological Properties
Globularity: 0.0368502	Sterimol/B1: 2.75957	Sterimol/B2: 3.01437	Sterimol/B3: 5.18201
Sterimol/B4: 7.68642	Sterimol/L: 20.2046

Surface and Volume Properties
Accessible surface: 648.118	Positive charged surface: 343.269	Negative charged surface: 288.166	Volume: 347.75
Hydrophobic surface: 571.938	Hydrophilic surface: 76.18

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.