MMsINC Database Search


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MMsINC code: MMs01353165

Type: Neutral
Formula: C₁₈H₂₄N₄O₄

SMILES:

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

InChI:

InChI=1/C18H24N4O4/c1-11-6-8-12(9-7-11)18(5)14(24)22(16(26)21-18)10-13(23)19-15(25)20-17(2,3)4/h6-9H,10H2,1-5H3,(H,21,26)(H2,19,20,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5103 kcal/mol

Physical Properties
Molecular Weight: 360.414 g/mol	logS: -3.98625	SlogP: 1.69782	Reactive groups: 0

Topological Properties
Globularity: 0.0488895	Sterimol/B1: 2.5697	Sterimol/B2: 4.00179	Sterimol/B3: 4.17333
Sterimol/B4: 5.49111	Sterimol/L: 19.8589

Surface and Volume Properties
Accessible surface: 637.357	Positive charged surface: 399.381	Negative charged surface: 237.977	Volume: 340.5
Hydrophobic surface: 400.202	Hydrophilic surface: 237.155

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.