MMsINC Database Search


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

MMsINC code: MMs00505235

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)CC1(CCCC1)CC(=O)Nc1cccnc1

InChI:

InChI=1/C14H18N2O3/c17-12(16-11-4-3-7-15-10-11)8-14(9-13(18)19)5-1-2-6-14/h3-4,7,10H,1-2,5-6,8-9H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6622 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.24912	SlogP: 2.4453	Reactive groups: 0

Topological Properties
Globularity: 0.136879	Sterimol/B1: 3.20893	Sterimol/B2: 3.95681	Sterimol/B3: 4.26722
Sterimol/B4: 6.14514	Sterimol/L: 13.8852

Surface and Volume Properties
Accessible surface: 475.404	Positive charged surface: 340.774	Negative charged surface: 134.63	Volume: 251.75
Hydrophobic surface: 351.905	Hydrophilic surface: 123.499

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

MMs00505236
CHEMBLOCK-ZINC00532260