MMsINC Database Search


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MMsINC code: MMs00283295

Type: Neutral
Formula: C₁₈H₂₂N₄O₅

SMILES:

O=C1NC(=O)NC(=C1)C(=O)Nc1ccc(cc1)C(OCCN(CC)CC)=O

InChI:

InChI=1/C18H22N4O5/c1-3-22(4-2)9-10-27-17(25)12-5-7-13(8-6-12)19-16(24)14-11-15(23)21-18(26)20-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,24)(H2,20,21,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8391 kcal/mol

Physical Properties
Molecular Weight: 374.397 g/mol	logS: -3.64232	SlogP: 0.847	Reactive groups: 0

Topological Properties
Globularity: 0.057302	Sterimol/B1: 2.09393	Sterimol/B2: 3.99812	Sterimol/B3: 5.60378
Sterimol/B4: 6.45912	Sterimol/L: 19.1071

Surface and Volume Properties
Accessible surface: 661.209	Positive charged surface: 414.49	Negative charged surface: 246.719	Volume: 345.75
Hydrophobic surface: 386.487	Hydrophilic surface: 274.722

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00283296
ASINEX-ZINC03010340