MMsINC Database Search


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MMsINC code: MMs00220720

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(NCc1ccccc1)c1cc(nc2c1ccc(C)c2C)C

InChI:

InChI=1/C20H20N2O/c1-13-9-10-17-18(11-14(2)22-19(17)15(13)3)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)=79.9726 kcal/mol

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

Topological Properties
Globularity: 0.0391068	Sterimol/B1: 3.07838	Sterimol/B2: 3.69017	Sterimol/B3: 3.70277
Sterimol/B4: 7.32141	Sterimol/L: 17.2195

Surface and Volume Properties
Accessible surface: 580.232	Positive charged surface: 351.363	Negative charged surface: 224.025	Volume: 313.75
Hydrophobic surface: 531.209	Hydrophilic surface: 49.023

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.