MMsINC Database Search


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MMsINC code: MMs00577648

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O(C)c1cc(ccc1OC)C1C2=C(NC(=O)C1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H19N3O5/c1-19-15-14(16(22)20(2)17(19)23)10(8-13(21)18-15)9-5-6-11(24-3)12(7-9)25-4/h5-7,10H,8H2,1-4H3,(H,18,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9354 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -2.57344	SlogP: 1.0427	Reactive groups: 0

Topological Properties
Globularity: 0.233814	Sterimol/B1: 2.47205	Sterimol/B2: 3.55635	Sterimol/B3: 5.39832
Sterimol/B4: 7.0955	Sterimol/L: 13.135

Surface and Volume Properties
Accessible surface: 562.094	Positive charged surface: 433.89	Negative charged surface: 128.203	Volume: 309
Hydrophobic surface: 423.758	Hydrophilic surface: 138.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.