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MMsINC code: MMs01883441

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1c2c(nc(nc2N2CCCC2C(O)=O)CC)c2c1cccc2

InChI:

InChI=1/C17H17N3O3/c1-2-13-18-14-10-6-3-4-8-12(10)23-15(14)16(19-13)20-9-5-7-11(20)17(21)22/h3-4,6,8,11H,2,5,7,9H2,1H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.607 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.5295	SlogP: 2.99177	Reactive groups: 0

Topological Properties
Globularity: 0.108443	Sterimol/B1: 2.39774	Sterimol/B2: 2.51423	Sterimol/B3: 5.45981
Sterimol/B4: 9.08291	Sterimol/L: 14.3574

Surface and Volume Properties
Accessible surface: 550.301	Positive charged surface: 360.428	Negative charged surface: 184.617	Volume: 288.75
Hydrophobic surface: 405.35	Hydrophilic surface: 144.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01883442
IBS-ZINC04301917