MMsINC Database Search


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MMsINC code: MMs00179723

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H19N3O3/c1-13(22)20-14-6-8-16(9-7-14)24-11-15(23)10-21-12-19-17-4-2-3-5-18(17)21/h2-9,12,15,23H,10-11H2,1H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8895 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.55022	SlogP: 2.701	Reactive groups: 0

Topological Properties
Globularity: 0.0369114	Sterimol/B1: 3.64339	Sterimol/B2: 3.82758	Sterimol/B3: 4.36583
Sterimol/B4: 4.70549	Sterimol/L: 20.0961

Surface and Volume Properties
Accessible surface: 591.777	Positive charged surface: 376.547	Negative charged surface: 215.23	Volume: 313.375
Hydrophobic surface: 479.806	Hydrophilic surface: 111.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.