MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00565951

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1)C1N(CCc2nc[nH]c2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H19N3O4/c1-11(22)15-16(12-4-3-5-14(8-12)25-2)21(18(24)17(15)23)7-6-13-9-19-10-20-13/h3-5,8-10,15-16H,6-7H2,1-2H3,(H,19,20)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4619 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -2.63729	SlogP: 1.41407	Reactive groups: 0

Topological Properties
Globularity: 0.150864	Sterimol/B1: 2.20779	Sterimol/B2: 2.51286	Sterimol/B3: 5.58776
Sterimol/B4: 10.0797	Sterimol/L: 14.3769

Surface and Volume Properties
Accessible surface: 590.988	Positive charged surface: 387.192	Negative charged surface: 203.796	Volume: 319.75
Hydrophobic surface: 411.946	Hydrophilic surface: 179.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules