MMsINC Database Search


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

MMsINC code: MMs02294400

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OC(=O)C1CCCN(C1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2O2/c19-16(20)13-4-3-8-18(11-13)9-7-12-10-17-15-6-2-1-5-14(12)15/h1-2,5-6,10,13,17H,3-4,7-9,11H2,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4095 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -1.9124	SlogP: 2.50697	Reactive groups: 0

Topological Properties
Globularity: 0.0602617	Sterimol/B1: 2.45395	Sterimol/B2: 2.68454	Sterimol/B3: 4.28881
Sterimol/B4: 6.4618	Sterimol/L: 15.5626

Surface and Volume Properties
Accessible surface: 522.174	Positive charged surface: 351.091	Negative charged surface: 166.363	Volume: 270.25
Hydrophobic surface: 382.43	Hydrophilic surface: 139.744

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: no related molecules available.