MMsINC Database Search


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MMsINC code: MMs01968267

Type: Neutral
Formula: C₁₇H₂₀N₄O₄

SMILES:

O=C1N(C)C(=O)N(C)C(=C1)CNC(=O)CCNC(=O)c1ccccc1

InChI:

InChI=1/C17H20N4O4/c1-20-13(10-15(23)21(2)17(20)25)11-19-14(22)8-9-18-16(24)12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H,18,24)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9039 kcal/mol

Physical Properties
Molecular Weight: 344.371 g/mol	logS: -2.49483	SlogP: 0.3304	Reactive groups: 0

Topological Properties
Globularity: 0.0356714	Sterimol/B1: 2.3233	Sterimol/B2: 4.18583	Sterimol/B3: 4.66985
Sterimol/B4: 5.92279	Sterimol/L: 20.177

Surface and Volume Properties
Accessible surface: 616.044	Positive charged surface: 402.898	Negative charged surface: 213.146	Volume: 320
Hydrophobic surface: 448.881	Hydrophilic surface: 167.163

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.