MMsINC Database Search


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MMsINC code: MMs03587709

Type: Neutral
Formula: C₁₇H₂₀N₄O₄

SMILES:

O=C1N(CC(=O)N2C1C(NC(=O)Nc1ccc(cc1)C(=O)C)CC2)C

InChI:

InChI=1/C17H20N4O4/c1-10(22)11-3-5-12(6-4-11)18-17(25)19-13-7-8-21-14(23)9-20(2)16(24)15(13)21/h3-6,13,15H,7-9H2,1-2H3,(H2,18,19,25)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.216 kcal/mol

Physical Properties
Molecular Weight: 344.371 g/mol	logS: -2.37307	SlogP: 0.4522	Reactive groups: 0

Topological Properties
Globularity: 0.0730943	Sterimol/B1: 2.37599	Sterimol/B2: 4.81646	Sterimol/B3: 4.93023
Sterimol/B4: 5.04173	Sterimol/L: 17.5968

Surface and Volume Properties
Accessible surface: 591.688	Positive charged surface: 405.787	Negative charged surface: 185.902	Volume: 317.5
Hydrophobic surface: 433.241	Hydrophilic surface: 158.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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.