MMsINC Database Search


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

MMsINC code: MMs00162808

Type: Neutral
Formula: C₁₅H₁₉ClN₂O

SMILES:

Clc1ccc(nc1)NC(=O)C1C(C)(C)C1C=C(C)C

InChI:

InChI=1/C15H19ClN2O/c1-9(2)7-11-13(15(11,3)4)14(19)18-12-6-5-10(16)8-17-12/h5-8,11,13H,1-4H3,(H,17,18,19)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6857 kcal/mol

Physical Properties
Molecular Weight: 278.783 g/mol	logS: -4.05232	SlogP: 3.9119	Reactive groups: 0

Topological Properties
Globularity: 0.12769	Sterimol/B1: 3.01749	Sterimol/B2: 3.41156	Sterimol/B3: 3.98397
Sterimol/B4: 6.93981	Sterimol/L: 14.652

Surface and Volume Properties
Accessible surface: 525.126	Positive charged surface: 313.545	Negative charged surface: 211.581	Volume: 275.875
Hydrophobic surface: 479.59	Hydrophilic surface: 45.536

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