MMsINC Database Search


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MMsINC code: MMs00160338

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

O=C(N1CCC(CC1)C(=O)N1CCC(CC1)C(=O)N)c1ccccc1C

InChI:

InChI=1/C20H27N3O3/c1-14-4-2-3-5-17(14)20(26)23-12-8-16(9-13-23)19(25)22-10-6-15(7-11-22)18(21)24/h2-5,15-16H,6-13H2,1H3,(H2,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6298 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -2.8618	SlogP: 1.57112	Reactive groups: 0

Topological Properties
Globularity: 0.105713	Sterimol/B1: 2.26072	Sterimol/B2: 4.49424	Sterimol/B3: 5.54221
Sterimol/B4: 5.99059	Sterimol/L: 15.3894

Surface and Volume Properties
Accessible surface: 606.825	Positive charged surface: 424.149	Negative charged surface: 182.676	Volume: 350.5
Hydrophobic surface: 456.772	Hydrophilic surface: 150.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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.