MMsINC Database Search


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MMsINC code: MMs02794789

Type: Neutral
Formula: C₁₆H₂₀N₄O₃

SMILES:

O=C1N(C)C(=O)N(C)C(NC(=O)CNc2cc(C)c(cc2)C)=C1

InChI:

InChI=1/C16H20N4O3/c1-10-5-6-12(7-11(10)2)17-9-14(21)18-13-8-15(22)20(4)16(23)19(13)3/h5-8,17H,9H2,1-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0349 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -3.26704	SlogP: 1.19674	Reactive groups: 0

Topological Properties
Globularity: 0.0372909	Sterimol/B1: 3.20156	Sterimol/B2: 3.65364	Sterimol/B3: 3.7897
Sterimol/B4: 4.96363	Sterimol/L: 18.1962

Surface and Volume Properties
Accessible surface: 570.494	Positive charged surface: 390.173	Negative charged surface: 180.322	Volume: 300.25
Hydrophobic surface: 432	Hydrophilic surface: 138.494

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