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MMsINC code: MMs00485161

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(=O)N

InChI:

InChI=1/C14H19N3O3/c15-11(8-9-3-5-10(18)6-4-9)14(20)17-7-1-2-12(17)13(16)19/h3-6,11-12,18H,1-2,7-8,15H2,(H2,16,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2121 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -1.64684	SlogP: -0.26173	Reactive groups: 0

Topological Properties
Globularity: 0.0663984	Sterimol/B1: 2.79506	Sterimol/B2: 2.91627	Sterimol/B3: 3.94015
Sterimol/B4: 5.79244	Sterimol/L: 15.1982

Surface and Volume Properties
Accessible surface: 495.225	Positive charged surface: 329.094	Negative charged surface: 166.132	Volume: 266.25
Hydrophobic surface: 286.179	Hydrophilic surface: 209.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00485162
BACHEM-ZINC04899653