MMsINC Database Search


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MMsINC code: MMs02189749

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1nc(cc(c1)C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H18N2O/c1-14-12-15(2)21-19(13-14)22-20(23)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6006 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.62168	SlogP: 4.61774	Reactive groups: 0

Topological Properties
Globularity: 0.00352151	Sterimol/B1: 2.32969	Sterimol/B2: 2.52745	Sterimol/B3: 2.62216
Sterimol/B4: 7.09502	Sterimol/L: 18.7487

Surface and Volume Properties
Accessible surface: 577.224	Positive charged surface: 316.395	Negative charged surface: 249.709	Volume: 308.5
Hydrophobic surface: 526.799	Hydrophilic surface: 50.425

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.