MMsINC Database Search


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MMsINC code: MMs00140174

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1ncccc1)C(C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18N2O/c1-20(16-10-4-2-5-11-16,17-12-6-3-7-13-17)19(23)22-18-14-8-9-15-21-18/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)=113.497 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.31369	SlogP: 4.0263	Reactive groups: 0

Topological Properties
Globularity: 0.197312	Sterimol/B1: 1.969	Sterimol/B2: 5.96748	Sterimol/B3: 6.08695
Sterimol/B4: 6.59652	Sterimol/L: 14.1237

Surface and Volume Properties
Accessible surface: 545.04	Positive charged surface: 321.953	Negative charged surface: 223.087	Volume: 305.375
Hydrophobic surface: 489.28	Hydrophilic surface: 55.76

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.