MMsINC Database Search


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MMsINC code: MMs02879227

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O(c1ccc(\N=C\c2ccc(N(C)C)cc2)cc1)c1ccccc1

InChI:

InChI=1/C21H20N2O/c1-23(2)19-12-8-17(9-13-19)16-22-18-10-14-21(15-11-18)24-20-6-4-3-5-7-20/h3-16H,1-2H3/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.859 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.01974	SlogP: 5.2955	Reactive groups: 0

Topological Properties
Globularity: 0.0182152	Sterimol/B1: 2.62299	Sterimol/B2: 2.81706	Sterimol/B3: 3.51871
Sterimol/B4: 5.88351	Sterimol/L: 20.3008

Surface and Volume Properties
Accessible surface: 616.877	Positive charged surface: 406.807	Negative charged surface: 210.07	Volume: 329.125
Hydrophobic surface: 600.172	Hydrophilic surface: 16.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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.