MMsINC Database Search


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MMsINC code: MMs00067299

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O=C1N(C(=O)CC1N1CCC(CC1)C(=O)N)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H19N3O5/c18-15(22)10-5-7-19(8-6-10)13-9-14(21)20(16(13)23)12-3-1-11(2-4-12)17(24)25/h1-4,10,13H,5-9H2,(H2,18,22)(H,24,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.897 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -2.35376	SlogP: 0.214	Reactive groups: 0

Topological Properties
Globularity: 0.0739369	Sterimol/B1: 2.56433	Sterimol/B2: 4.54024	Sterimol/B3: 4.65927
Sterimol/B4: 4.79005	Sterimol/L: 17.9016

Surface and Volume Properties
Accessible surface: 567.888	Positive charged surface: 360.549	Negative charged surface: 207.339	Volume: 306.75
Hydrophobic surface: 309.245	Hydrophilic surface: 258.643

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.