MMsINC Database Search


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MMsINC code: MMs03096807

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(NCc1ccccc1)c1cc(nc2c1cc(cc2C)C)C

InChI:

InChI=1/C20H20N2O/c1-13-9-14(2)19-17(10-13)18(11-15(3)22-19)20(23)21-12-16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6196 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.83523	SlogP: 4.35646	Reactive groups: 0

Topological Properties
Globularity: 0.0431667	Sterimol/B1: 2.07928	Sterimol/B2: 3.62859	Sterimol/B3: 3.75228
Sterimol/B4: 9.27068	Sterimol/L: 16.8053

Surface and Volume Properties
Accessible surface: 592.714	Positive charged surface: 362.339	Negative charged surface: 225.065	Volume: 314
Hydrophobic surface: 546.056	Hydrophilic surface: 46.658

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.