MMsINC Database Search


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MMsINC code: MMs02610084

Type: Neutral
Formula: C₁₇H₂₀N₄O₄

SMILES:

O(c1ccccc1C(=O)NN1CCCC1)c1nc(OC)cc(OC)n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8748 kcal/mol

Physical Properties
Molecular Weight: 344.371 g/mol	logS: -3.86685	SlogP: 2.0267	Reactive groups: 0

Topological Properties
Globularity: 0.227387	Sterimol/B1: 2.5407	Sterimol/B2: 5.17169	Sterimol/B3: 6.64518
Sterimol/B4: 6.98727	Sterimol/L: 14.1455

Surface and Volume Properties
Accessible surface: 605.234	Positive charged surface: 460.005	Negative charged surface: 145.23	Volume: 323.5
Hydrophobic surface: 530.299	Hydrophilic surface: 74.935

Pharmacophoric Properties
Hydrogen bond donors: 1	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.