MMsINC Database Search


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MMsINC code: MMs00733052

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(N1CCC(CC1)C(=O)N)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C21H24N2O2/c22-20(24)18-12-14-23(15-13-18)21(25)19-9-5-4-8-17(19)11-10-16-6-2-1-3-7-16/h1-9,18H,10-15H2,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.74 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.50374	SlogP: 2.80924	Reactive groups: 0

Topological Properties
Globularity: 0.174347	Sterimol/B1: 2.5963	Sterimol/B2: 4.003	Sterimol/B3: 4.18505
Sterimol/B4: 9.85236	Sterimol/L: 13.7929

Surface and Volume Properties
Accessible surface: 582.47	Positive charged surface: 360.807	Negative charged surface: 221.664	Volume: 341
Hydrophobic surface: 462.97	Hydrophilic surface: 119.5

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.