MMsINC Database Search


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

MMsINC code: MMs00453478

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

OC(=O)C(NC(=O)N(CCC)CCC)Cc1ccccc1

InChI:

InChI=1/C16H24N2O3/c1-3-10-18(11-4-2)16(21)17-14(15(19)20)12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,17,21)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0696 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -2.38151	SlogP: 2.51387	Reactive groups: 0

Topological Properties
Globularity: 0.358233	Sterimol/B1: 2.55783	Sterimol/B2: 3.56242	Sterimol/B3: 5.9001
Sterimol/B4: 7.79574	Sterimol/L: 12.5908

Surface and Volume Properties
Accessible surface: 566.599	Positive charged surface: 367.457	Negative charged surface: 199.142	Volume: 301.125
Hydrophobic surface: 416.264	Hydrophilic surface: 150.335

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00453479
AURORAFEINCHEMIE-ZINC02432907