MMsINC Database Search


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

MMsINC code: MMs00924884

Type: Neutral
Formula: C₁₅H₂₄N₂O₂

SMILES:

OC(=O)c1c(CNC2CCCCC2C)c([nH]c1C)C

InChI:

InChI=1/C15H24N2O2/c1-9-6-4-5-7-13(9)16-8-12-10(2)17-11(3)14(12)15(18)19/h9,13,16-17H,4-8H2,1-3H3,(H,18,19)/t9-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9184 kcal/mol

Physical Properties
Molecular Weight: 264.369 g/mol	logS: -1.83769	SlogP: 3.26444	Reactive groups: 0

Topological Properties
Globularity: 0.112515	Sterimol/B1: 2.10783	Sterimol/B2: 3.43488	Sterimol/B3: 4.23532
Sterimol/B4: 7.71665	Sterimol/L: 14.8067

Surface and Volume Properties
Accessible surface: 515.254	Positive charged surface: 357.846	Negative charged surface: 157.408	Volume: 273.75
Hydrophobic surface: 372.393	Hydrophilic surface: 142.861

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.