MMsINC Database Search


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MMsINC code: MMs01667922

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(c2c(N=C1C)cc(cc2)C(OCC(=O)NC(C)C)=O)CC

InChI:

InChI=1/C17H21N3O4/c1-5-20-14-7-6-12(8-13(14)19-11(4)16(20)22)17(23)24-9-15(21)18-10(2)3/h6-8,10H,5,9H2,1-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3726 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.62875	SlogP: 1.8269	Reactive groups: 0

Topological Properties
Globularity: 0.023904	Sterimol/B1: 2.46832	Sterimol/B2: 2.56162	Sterimol/B3: 4.22018
Sterimol/B4: 7.79456	Sterimol/L: 18.6381

Surface and Volume Properties
Accessible surface: 610.054	Positive charged surface: 404.589	Negative charged surface: 205.465	Volume: 316.125
Hydrophobic surface: 417.292	Hydrophilic surface: 192.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.