MMsINC Database Search


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MMsINC code: MMs01486495

Type: Neutral
Formula: C₁₇H₂₀N₄O₄

SMILES:

O=C1N(CC(=O)NC(=O)NCC=C)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C17H20N4O4/c1-4-9-18-15(24)19-13(22)10-21-14(23)17(3,20-16(21)25)12-7-5-11(2)6-8-12/h4-8H,1,9-10H2,2-3H3,(H,20,25)(H2,18,19,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8868 kcal/mol

Physical Properties
Molecular Weight: 344.371 g/mol	logS: -3.50085	SlogP: 1.08532	Reactive groups: 0

Topological Properties
Globularity: 0.0445104	Sterimol/B1: 2.56024	Sterimol/B2: 3.96191	Sterimol/B3: 4.1673
Sterimol/B4: 5.65732	Sterimol/L: 20.6058

Surface and Volume Properties
Accessible surface: 618.88	Positive charged surface: 368.233	Negative charged surface: 250.647	Volume: 322.375
Hydrophobic surface: 355.124	Hydrophilic surface: 263.756

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.