MMsINC Database Search


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MMsINC code: MMs01942404

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1cc2c([nH]c(C(=O)N(Cc3ccccc3)CC)c2C)cc1

InChI:

InChI=1/C20H22N2O2/c1-4-22(13-15-8-6-5-7-9-15)20(23)19-14(2)17-12-16(24-3)10-11-18(17)21-19/h5-12,21H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5389 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.1738	SlogP: 4.41362	Reactive groups: 0

Topological Properties
Globularity: 0.0872388	Sterimol/B1: 2.21184	Sterimol/B2: 2.49375	Sterimol/B3: 5.34965
Sterimol/B4: 7.04975	Sterimol/L: 16.9619

Surface and Volume Properties
Accessible surface: 577.872	Positive charged surface: 369.036	Negative charged surface: 203.834	Volume: 330.375
Hydrophobic surface: 492.168	Hydrophilic surface: 85.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.