MMsINC Database Search


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MMsINC code: MMs01931056

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O1CCOc2c1cc(NC(=O)CCn1c3c(nc1)cccc3)cc2

InChI:

InChI=1/C18H17N3O3/c22-18(7-8-21-12-19-14-3-1-2-4-15(14)21)20-13-5-6-16-17(11-13)24-10-9-23-16/h1-6,11-12H,7-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2177 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.82654	SlogP: 3.1027	Reactive groups: 0

Topological Properties
Globularity: 0.0374134	Sterimol/B1: 2.39492	Sterimol/B2: 3.32485	Sterimol/B3: 4.21565
Sterimol/B4: 5.53313	Sterimol/L: 19.017

Surface and Volume Properties
Accessible surface: 581.951	Positive charged surface: 396.244	Negative charged surface: 185.707	Volume: 305.25
Hydrophobic surface: 490.438	Hydrophilic surface: 91.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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.