MMsINC Database Search


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

MMsINC code: MMs00429289

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OC(=O)C1(NC(=O)NCc2ccccc2)CCCCC1

InChI:

InChI=1/C15H20N2O3/c18-13(19)15(9-5-2-6-10-15)17-14(20)16-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,18,19)(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3856 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.83921	SlogP: 2.5397	Reactive groups: 1

Topological Properties
Globularity: 0.0974069	Sterimol/B1: 3.0758	Sterimol/B2: 3.73837	Sterimol/B3: 4.13204
Sterimol/B4: 5.95093	Sterimol/L: 14.616

Surface and Volume Properties
Accessible surface: 520.072	Positive charged surface: 347.715	Negative charged surface: 172.357	Volume: 272
Hydrophobic surface: 402.551	Hydrophilic surface: 117.521

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00429290
ASINEX-ZINC05000279