MMsINC Database Search


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MMsINC code: MMs03679372

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1NC(C(C(OC(C)C)=O)C(N1)=C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H23N3O3/c1-10(2)23-16(21)14-11(3)18-17(22)19-15(14)12-6-8-13(9-7-12)20(4)5/h6-10,14-15H,3H2,1-2,4-5H3,(H2,18,19,22)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3468 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.82933	SlogP: 2.2835	Reactive groups: 1

Topological Properties
Globularity: 0.086264	Sterimol/B1: 3.01793	Sterimol/B2: 4.36255	Sterimol/B3: 4.43526
Sterimol/B4: 5.37155	Sterimol/L: 16.827

Surface and Volume Properties
Accessible surface: 582.925	Positive charged surface: 416.422	Negative charged surface: 166.503	Volume: 314
Hydrophobic surface: 410.537	Hydrophilic surface: 172.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.