MMsINC Database Search


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MMsINC code: MMs00138488

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1ncc(cc1)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18N2O/c1-15-12-13-18(21-14-15)22-20(23)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,19H,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3856 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.27239	SlogP: 4.16062	Reactive groups: 0

Topological Properties
Globularity: 0.125359	Sterimol/B1: 3.71544	Sterimol/B2: 4.35188	Sterimol/B3: 4.41333
Sterimol/B4: 7.00046	Sterimol/L: 14.5207

Surface and Volume Properties
Accessible surface: 565.55	Positive charged surface: 343.971	Negative charged surface: 221.578	Volume: 308.75
Hydrophobic surface: 523.954	Hydrophilic surface: 41.596

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.