MMsINC Database Search


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MMsINC code: MMs00140080

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1ccncc1)C(C)(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.437 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.00243	SlogP: 4.0263	Reactive groups: 0

Topological Properties
Globularity: 0.202986	Sterimol/B1: 1.969	Sterimol/B2: 5.87404	Sterimol/B3: 6.22682
Sterimol/B4: 6.2425	Sterimol/L: 13.7714

Surface and Volume Properties
Accessible surface: 539.136	Positive charged surface: 338.434	Negative charged surface: 200.702	Volume: 305.375
Hydrophobic surface: 490.138	Hydrophilic surface: 48.998

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.