MMsINC Database Search


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MMsINC code: MMs01456668

Type: Neutral
Formula: C₁₆H₂₀N₄O₄

SMILES:

O=C1N(CC(=O)NC(=O)NCCC)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C16H20N4O4/c1-3-9-17-14(23)18-12(21)10-20-13(22)16(2,19-15(20)24)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,19,24)(H2,17,18,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8262 kcal/mol

Physical Properties
Molecular Weight: 332.36 g/mol	logS: -3.05968	SlogP: 1.0009	Reactive groups: 0

Topological Properties
Globularity: 0.0438383	Sterimol/B1: 3.36311	Sterimol/B2: 3.75009	Sterimol/B3: 4.46404
Sterimol/B4: 4.81435	Sterimol/L: 20.0541

Surface and Volume Properties
Accessible surface: 586.663	Positive charged surface: 372.29	Negative charged surface: 214.373	Volume: 307.5
Hydrophobic surface: 368.407	Hydrophilic surface: 218.256

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.