MMsINC Database Search


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

MMsINC code: MMs00311818

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC(C)C)c1ccc(cc1)CC

InChI:

InChI=1/C16H22N2O2/c1-4-12-5-7-14(8-6-12)18-10-13(9-15(18)19)16(20)17-11(2)3/h5-8,11,13H,4,9-10H2,1-3H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8149 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.08435	SlogP: 2.12647	Reactive groups: 0

Topological Properties
Globularity: 0.0391408	Sterimol/B1: 2.56598	Sterimol/B2: 3.21451	Sterimol/B3: 4.37706
Sterimol/B4: 4.99509	Sterimol/L: 18.2579

Surface and Volume Properties
Accessible surface: 544.282	Positive charged surface: 364.322	Negative charged surface: 179.961	Volume: 287.625
Hydrophobic surface: 407.218	Hydrophilic surface: 137.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.