MMsINC Database Search


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MMsINC code: MMs02083912

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(N1CCCc2c1cc(NC(=O)CCc1ccccc1)cc2)C

InChI:

InChI=1/C20H22N2O2/c1-15(23)22-13-5-8-17-10-11-18(14-19(17)22)21-20(24)12-9-16-6-3-2-4-7-16/h2-4,6-7,10-11,14H,5,8-9,12-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5994 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.78736	SlogP: 3.55694	Reactive groups: 0

Topological Properties
Globularity: 0.0276789	Sterimol/B1: 2.42436	Sterimol/B2: 3.13466	Sterimol/B3: 3.43347
Sterimol/B4: 7.82116	Sterimol/L: 18.5535

Surface and Volume Properties
Accessible surface: 598.014	Positive charged surface: 389.135	Negative charged surface: 208.879	Volume: 323.125
Hydrophobic surface: 523.878	Hydrophilic surface: 74.136

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.