MMsINC Database Search


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MMsINC code: MMs01605486

Type: Neutral
Formula: C₁₇H₂₀N₄O₄

SMILES:

O=C1N(CCC1)CCCNC(=O)CN1NC(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H20N4O4/c22-14(18-8-4-10-20-9-3-7-15(20)23)11-21-17(25)13-6-2-1-5-12(13)16(24)19-21/h1-2,5-6H,3-4,7-11H2,(H,18,22)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4399 kcal/mol

Physical Properties
Molecular Weight: 344.371 g/mol	logS: -2.50536	SlogP: -0.0841	Reactive groups: 0

Topological Properties
Globularity: 0.0323399	Sterimol/B1: 2.60582	Sterimol/B2: 3.68072	Sterimol/B3: 4.36621
Sterimol/B4: 5.19878	Sterimol/L: 19.8809

Surface and Volume Properties
Accessible surface: 618.654	Positive charged surface: 412.964	Negative charged surface: 205.691	Volume: 317.75
Hydrophobic surface: 429.124	Hydrophilic surface: 189.53

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.