MMsINC Database Search


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MMsINC code: MMs00793308

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CN2CCCc3c2cccc3)cc1)CC

InChI:

InChI=1/C20H22N2O3/c1-2-25-20(24)16-9-11-17(12-10-16)21-19(23)14-22-13-5-7-15-6-3-4-8-18(15)22/h3-4,6,8-12H,2,5,7,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.074 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.4033	SlogP: 3.25457	Reactive groups: 0

Topological Properties
Globularity: 0.0345711	Sterimol/B1: 2.85495	Sterimol/B2: 4.61306	Sterimol/B3: 4.79162
Sterimol/B4: 4.85514	Sterimol/L: 20.8253

Surface and Volume Properties
Accessible surface: 630.766	Positive charged surface: 416.453	Negative charged surface: 214.313	Volume: 333.625
Hydrophobic surface: 521.791	Hydrophilic surface: 108.975

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.