MMsINC Database Search


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

MMsINC code: MMs03081629

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

O=C(NCCCCC(=O)NO)c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H21N3O3/c1-17(2)12-8-6-11(7-9-12)14(19)15-10-4-3-5-13(18)16-20/h6-9,20H,3-5,10H2,1-2H3,(H,15,19)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6276 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -1.82583	SlogP: 1.1581	Reactive groups: 0

Topological Properties
Globularity: 0.00891558	Sterimol/B1: 2.51312	Sterimol/B2: 2.51364	Sterimol/B3: 4.07226
Sterimol/B4: 4.34509	Sterimol/L: 20.3289

Surface and Volume Properties
Accessible surface: 566.59	Positive charged surface: 412.45	Negative charged surface: 154.14	Volume: 277.875
Hydrophobic surface: 394.315	Hydrophilic surface: 172.275

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.