MMsINC Database Search


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MMsINC code: MMs02799294

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cnc(NC(=O)C(C)C)cc1C

InChI:

InChI=1/C18H21N3O3/c1-11(2)17(22)21-16-9-12(3)15(10-19-16)20-18(23)13-5-7-14(24-4)8-6-13/h5-11H,1-4H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9693 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.23183	SlogP: 3.24542	Reactive groups: 0

Topological Properties
Globularity: 0.018591	Sterimol/B1: 2.15384	Sterimol/B2: 2.75489	Sterimol/B3: 3.38685
Sterimol/B4: 7.42457	Sterimol/L: 20.342

Surface and Volume Properties
Accessible surface: 612.821	Positive charged surface: 417.079	Negative charged surface: 195.742	Volume: 320
Hydrophobic surface: 480.4	Hydrophilic surface: 132.421

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.