MMsINC Database Search


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MMsINC code: MMs00352865

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

OCCNC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H24N2O3/c24-15-12-22-20(25)18-10-13-23(14-11-18)21(26)19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,18,24H,10-15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8842 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.13029	SlogP: 2.3143	Reactive groups: 0

Topological Properties
Globularity: 0.0674908	Sterimol/B1: 2.99981	Sterimol/B2: 3.45442	Sterimol/B3: 3.78011
Sterimol/B4: 7.88933	Sterimol/L: 17.8894

Surface and Volume Properties
Accessible surface: 637.816	Positive charged surface: 409.67	Negative charged surface: 218.547	Volume: 348.75
Hydrophobic surface: 517.002	Hydrophilic surface: 120.814

Pharmacophoric Properties
Hydrogen bond donors: 2	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.