MMsINC Database Search


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MMsINC code: MMs03111624

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NC(=O)NCC

InChI:

InChI=1/C16H19N3O4/c1-2-17-16(22)19-14(20)10-23-15(21)8-7-11-9-18-13-6-4-3-5-12(11)13/h3-6,9,18H,2,7-8,10H2,1H3,(H2,17,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9674 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.72821	SlogP: 1.48937	Reactive groups: 1

Topological Properties
Globularity: 0.0278343	Sterimol/B1: 3.23809	Sterimol/B2: 3.48955	Sterimol/B3: 4.38763
Sterimol/B4: 4.88823	Sterimol/L: 20.9132

Surface and Volume Properties
Accessible surface: 609.412	Positive charged surface: 399.684	Negative charged surface: 205.138	Volume: 298.875
Hydrophobic surface: 391.247	Hydrophilic surface: 218.165

Pharmacophoric Properties
Hydrogen bond donors: 3	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.