MMsINC Database Search


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MMsINC code: MMs00405324

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

SMILES:

O=C/1N(CC(=O)[O-])C(=O)N\C\1=C\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C16H19N3O4/c1-3-18(4-2)12-7-5-11(6-8-12)9-13-15(22)19(10-14(20)21)16(23)17-13/h5-9H,3-4,10H2,1-2H3,(H,17,23)(H,20,21)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3437 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -3.21188	SlogP: 0.1754	Reactive groups: 0

Topological Properties
Globularity: 0.136347	Sterimol/B1: 2.25209	Sterimol/B2: 4.74215	Sterimol/B3: 5.11508
Sterimol/B4: 6.57602	Sterimol/L: 15.0036

Surface and Volume Properties
Accessible surface: 563.998	Positive charged surface: 352.96	Negative charged surface: 211.038	Volume: 299.375
Hydrophobic surface: 323.65	Hydrophilic surface: 240.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00405323
ASINEX-ZINC04934984