MMsINC Database Search


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MMsINC code: MMs00927611

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)N1CCN(CC1)C)CC

InChI:

InChI=1/C18H23N3O3/c1-3-21-15-7-5-4-6-13(15)14(17(21)18(23)24)12-16(22)20-10-8-19(2)9-11-20/h4-7H,3,8-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5717 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.16666	SlogP: 1.94227	Reactive groups: 0

Topological Properties
Globularity: 0.0686137	Sterimol/B1: 3.00733	Sterimol/B2: 3.30886	Sterimol/B3: 4.30228
Sterimol/B4: 8.1743	Sterimol/L: 15.6088

Surface and Volume Properties
Accessible surface: 577.166	Positive charged surface: 433.092	Negative charged surface: 140.536	Volume: 321
Hydrophobic surface: 460.805	Hydrophilic surface: 116.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.