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MMsINC code: MMs01186246

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O(CCn1c2c(nc1C(NC(=O)C1CC1)C)cc(cc2)C(O)=O)C

InChI:

InChI=1/C17H21N3O4/c1-10(18-16(21)11-3-4-11)15-19-13-9-12(17(22)23)5-6-14(13)20(15)7-8-24-2/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,21)(H,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9109 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.42465	SlogP: 2.33	Reactive groups: 0

Topological Properties
Globularity: 0.149014	Sterimol/B1: 2.17555	Sterimol/B2: 3.97874	Sterimol/B3: 7.12062
Sterimol/B4: 8.30027	Sterimol/L: 16.6593

Surface and Volume Properties
Accessible surface: 612.743	Positive charged surface: 411.569	Negative charged surface: 201.174	Volume: 319.25
Hydrophobic surface: 391.823	Hydrophilic surface: 220.92

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01186247
COMGENEX-ZINC06690736