MMsINC Database Search


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MMsINC code: MMs00830878

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(CC(=O)N(Cc1ccccc1)c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H20N2O2/c1-17-10-12-19(13-11-17)25-16-21(24)23(20-9-5-6-14-22-20)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5238 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.62064	SlogP: 4.26862	Reactive groups: 0

Topological Properties
Globularity: 0.102932	Sterimol/B1: 3.09044	Sterimol/B2: 4.80628	Sterimol/B3: 5.32628
Sterimol/B4: 6.59163	Sterimol/L: 16.1967

Surface and Volume Properties
Accessible surface: 618.412	Positive charged surface: 370.812	Negative charged surface: 247.6	Volume: 336.375
Hydrophobic surface: 575.505	Hydrophilic surface: 42.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.