MMsINC Database Search


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MMsINC code: MMs00620587

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1c2c(cccc2)c(N(C)C)cc1)c1ccccc1C

InChI:

InChI=1/C20H20N2O/c1-14-8-4-5-9-15(14)20(23)21-18-12-13-19(22(2)3)17-11-7-6-10-16(17)18/h4-13H,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.512 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.63408	SlogP: 4.46652	Reactive groups: 0

Topological Properties
Globularity: 0.0431289	Sterimol/B1: 2.13118	Sterimol/B2: 2.68084	Sterimol/B3: 4.36426
Sterimol/B4: 8.39187	Sterimol/L: 15.9788

Surface and Volume Properties
Accessible surface: 555.64	Positive charged surface: 362.569	Negative charged surface: 185.259	Volume: 311.5
Hydrophobic surface: 537.025	Hydrophilic surface: 18.615

Pharmacophoric Properties
Hydrogen bond donors: 1	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.