MMsINC Database Search


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MMsINC code: MMs00417111

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O(C)c1cc(ccc1OC)C1=NN(CC(=O)NCCOC)C(=O)C=C1

InChI:

InChI=1/C17H21N3O5/c1-23-9-8-18-16(21)11-20-17(22)7-5-13(19-20)12-4-6-14(24-2)15(10-12)25-3/h4-7,10H,8-9,11H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.797 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.03369	SlogP: 0.5689	Reactive groups: 0

Topological Properties
Globularity: 0.0343263	Sterimol/B1: 3.01896	Sterimol/B2: 3.55807	Sterimol/B3: 5.05493
Sterimol/B4: 7.0717	Sterimol/L: 19.6658

Surface and Volume Properties
Accessible surface: 634.626	Positive charged surface: 491.865	Negative charged surface: 142.761	Volume: 326.375
Hydrophobic surface: 513.324	Hydrophilic surface: 121.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.