MMsINC Database Search


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MMsINC code: MMs03692445

Type: Neutral
Formula: C₁₅H₂₀N₄O₄

SMILES:

O=C1NC(CN1)C(=O)NC(C(=O)N(Cc1ccccc1)C)CO

InChI:

InChI=1/C15H20N4O4/c1-19(8-10-5-3-2-4-6-10)14(22)12(9-20)17-13(21)11-7-16-15(23)18-11/h2-6,11-12,20H,7-9H2,1H3,(H,17,21)(H2,16,18,23)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4373 kcal/mol

Physical Properties
Molecular Weight: 320.349 g/mol	logS: -1.55768	SlogP: -0.9301	Reactive groups: 0

Topological Properties
Globularity: 0.0780322	Sterimol/B1: 2.40612	Sterimol/B2: 2.92936	Sterimol/B3: 4.5247
Sterimol/B4: 7.03756	Sterimol/L: 16.1931

Surface and Volume Properties
Accessible surface: 564.585	Positive charged surface: 392.147	Negative charged surface: 172.439	Volume: 297.625
Hydrophobic surface: 340.13	Hydrophilic surface: 224.455

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.