MMsINC Database Search


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MMsINC code: MMs02273922

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(NCC(=O)N(CC)CC)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-3-22(4-2)18(23)15-21-20(24)19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,19H,3-4,15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9819 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.95594	SlogP: 2.8031	Reactive groups: 0

Topological Properties
Globularity: 0.0960517	Sterimol/B1: 3.61524	Sterimol/B2: 4.24058	Sterimol/B3: 4.72991
Sterimol/B4: 6.6743	Sterimol/L: 15.5434

Surface and Volume Properties
Accessible surface: 616.535	Positive charged surface: 388.51	Negative charged surface: 228.025	Volume: 336.5
Hydrophobic surface: 510.228	Hydrophilic surface: 106.307

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.