MMsINC Database Search


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MMsINC code: MMs00136385

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

o1c2c(nc1C)cc(NC(=O)N1CCC(CC1)C(OCC)=O)cc2

InChI:

InChI=1/C17H21N3O4/c1-3-23-16(21)12-6-8-20(9-7-12)17(22)19-13-4-5-15-14(10-13)18-11(2)24-15/h4-5,10,12H,3,6-9H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.388 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.98874	SlogP: 2.94322	Reactive groups: 0

Topological Properties
Globularity: 0.0278146	Sterimol/B1: 2.32407	Sterimol/B2: 3.48762	Sterimol/B3: 3.59182
Sterimol/B4: 6.65962	Sterimol/L: 20.3436

Surface and Volume Properties
Accessible surface: 605.84	Positive charged surface: 425.819	Negative charged surface: 180.021	Volume: 311.875
Hydrophobic surface: 465.89	Hydrophilic surface: 139.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.