MMsINC Database Search


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MMsINC code: MMs01682731

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O=C1N(CC(OC(C)(C)C)=O)C(=O)NC1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H21N3O4/c1-18(2,3)25-15(22)10-21-16(23)14(20-17(21)24)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9,14,19H,8,10H2,1-3H3,(H,20,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8117 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -3.54356	SlogP: 1.97247	Reactive groups: 1

Topological Properties
Globularity: 0.0548229	Sterimol/B1: 2.06947	Sterimol/B2: 4.56212	Sterimol/B3: 4.91751
Sterimol/B4: 5.49264	Sterimol/L: 17.8743

Surface and Volume Properties
Accessible surface: 602.202	Positive charged surface: 373.776	Negative charged surface: 224.417	Volume: 323.25
Hydrophobic surface: 386.543	Hydrophilic surface: 215.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.