MMsINC Database Search


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MMsINC code: MMs00493279

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ncccc1)C(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H20N2O/c1-15-6-10-17(11-7-15)20(18-12-8-16(2)9-13-18)21(24)23-19-5-3-4-14-22-19/h3-14,20H,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5855 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.05976	SlogP: 4.46904	Reactive groups: 0

Topological Properties
Globularity: 0.157079	Sterimol/B1: 2.16771	Sterimol/B2: 2.84787	Sterimol/B3: 5.02645
Sterimol/B4: 10.7624	Sterimol/L: 15.561

Surface and Volume Properties
Accessible surface: 599.987	Positive charged surface: 372.219	Negative charged surface: 227.769	Volume: 326.75
Hydrophobic surface: 556.802	Hydrophilic surface: 43.185

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.