MMsINC Database Search


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

MMsINC code: MMs00107111

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O1CCCC1CNC(=O)c1ccccc1N

InChI:

InChI=1/C12H16N2O2/c13-11-6-2-1-5-10(11)12(15)14-8-9-4-3-7-16-9/h1-2,5-6,9H,3-4,7-8,13H2,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7362 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.94691	SlogP: 1.1776	Reactive groups: 0

Topological Properties
Globularity: 0.0336529	Sterimol/B1: 2.55934	Sterimol/B2: 2.88522	Sterimol/B3: 3.20812
Sterimol/B4: 6.08904	Sterimol/L: 14.3857

Surface and Volume Properties
Accessible surface: 454.081	Positive charged surface: 322.182	Negative charged surface: 131.9	Volume: 218
Hydrophobic surface: 360.651	Hydrophilic surface: 93.43

Pharmacophoric Properties
Hydrogen bond donors: 2	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.