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MMsINC code: MMs02339095

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)N1C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O/c24-21(22-18-14-8-3-9-15-18)23-19(16-10-4-1-5-11-16)20(23)17-12-6-2-7-13-17/h1-15,19-20H,(H,22,24)/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9572 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.00684	SlogP: 5.2077	Reactive groups: 1

Topological Properties
Globularity: 0.0869873	Sterimol/B1: 2.44348	Sterimol/B2: 3.56845	Sterimol/B3: 3.84885
Sterimol/B4: 11.4751	Sterimol/L: 15.2576

Surface and Volume Properties
Accessible surface: 592.986	Positive charged surface: 321.931	Negative charged surface: 271.054	Volume: 321.25
Hydrophobic surface: 563.593	Hydrophilic surface: 29.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.