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MMsINC code: MMs01895558

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

O(C)c1cc2c(n(C)c(C)c2C(O)CN2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C19H27N3O3/c1-12-18(15-10-14(25-3)4-5-16(15)21(12)2)17(23)11-22-8-6-13(7-9-22)19(20)24/h4-5,10,13,17,23H,6-9,11H2,1-3H3,(H2,20,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0206 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -2.18889	SlogP: 2.18072	Reactive groups: 0

Topological Properties
Globularity: 0.0438596	Sterimol/B1: 2.21925	Sterimol/B2: 3.18545	Sterimol/B3: 4.02606
Sterimol/B4: 10.1458	Sterimol/L: 16.2679

Surface and Volume Properties
Accessible surface: 610.121	Positive charged surface: 450.405	Negative charged surface: 154.997	Volume: 342.625
Hydrophobic surface: 464.963	Hydrophilic surface: 145.158

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

MMs01895559
IBS-ZINC04811964