MMsINC Database Search


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MMsINC code: MMs02255958

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(Nc1ccc(cc1)-c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C19H16N2O/c20-17-10-6-14(7-11-17)15-8-12-18(13-9-15)21-19(22)16-4-2-1-3-5-16/h1-13H,20H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.143 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -5.50213	SlogP: 4.1881	Reactive groups: 0

Topological Properties
Globularity: 0.00811235	Sterimol/B1: 2.50368	Sterimol/B2: 2.75364	Sterimol/B3: 3.71946
Sterimol/B4: 4.09826	Sterimol/L: 19.2759

Surface and Volume Properties
Accessible surface: 537.022	Positive charged surface: 286.183	Negative charged surface: 241.108	Volume: 289
Hydrophobic surface: 439.238	Hydrophilic surface: 97.784

Pharmacophoric Properties
Hydrogen bond donors: 2	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.