MMsINC Database Search


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MMsINC code: MMs00109728

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

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

InChI:

InChI=1/C21H20N2O2/c1-2-25-19-13-11-18(12-14-19)21(24)23(20-10-6-7-15-22-20)16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.497 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.44749	SlogP: 4.5937	Reactive groups: 0

Topological Properties
Globularity: 0.0437625	Sterimol/B1: 3.56884	Sterimol/B2: 3.64219	Sterimol/B3: 4.83476
Sterimol/B4: 6.20179	Sterimol/L: 16.8428

Surface and Volume Properties
Accessible surface: 589.54	Positive charged surface: 367.583	Negative charged surface: 221.957	Volume: 332
Hydrophobic surface: 524.745	Hydrophilic surface: 64.795

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.