MMsINC Database Search


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MMsINC code: MMs01354937

Type: Neutral
Formula: C₁₇H₂₂N₄O₄

SMILES:

O=C1N(CC(=O)NC(=O)NC(C)C)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C17H22N4O4/c1-10(2)18-15(24)19-13(22)9-21-14(23)17(4,20-16(21)25)12-7-5-11(3)6-8-12/h5-8,10H,9H2,1-4H3,(H,20,25)(H2,18,19,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1166 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -3.65904	SlogP: 1.30772	Reactive groups: 0

Topological Properties
Globularity: 0.0628875	Sterimol/B1: 2.06325	Sterimol/B2: 3.655	Sterimol/B3: 3.99218
Sterimol/B4: 8.86368	Sterimol/L: 16.3261

Surface and Volume Properties
Accessible surface: 615.037	Positive charged surface: 392.1	Negative charged surface: 222.937	Volume: 325.125
Hydrophobic surface: 383.976	Hydrophilic surface: 231.061

Pharmacophoric Properties
Hydrogen bond donors: 3	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.