MMsINC Database Search


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MMsINC code: MMs00991708

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C20H23N3O3/c1-14-5-2-3-6-16(14)19(25)17-7-4-10-23(17)13-18(24)22-11-8-15(9-12-22)20(21)26/h2-7,10,15H,8-9,11-13H2,1H3,(H2,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9096 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.07576	SlogP: 2.01782	Reactive groups: 0

Topological Properties
Globularity: 0.129421	Sterimol/B1: 2.27616	Sterimol/B2: 3.88902	Sterimol/B3: 6.08616
Sterimol/B4: 6.62235	Sterimol/L: 15.8425

Surface and Volume Properties
Accessible surface: 601.165	Positive charged surface: 388.748	Negative charged surface: 212.418	Volume: 343
Hydrophobic surface: 450.416	Hydrophilic surface: 150.749

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.