MMsINC Database Search


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

MMsINC code: MMs00268572

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCC

InChI:

InChI=1/C14H15ClN2O2/c1-3-8-16-14(18)12-9(2)19-17-13(12)10-6-4-5-7-11(10)15/h4-7H,3,8H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7342 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -4.1492	SlogP: 3.44322	Reactive groups: 0

Topological Properties
Globularity: 0.144487	Sterimol/B1: 3.04279	Sterimol/B2: 3.9652	Sterimol/B3: 4.23621
Sterimol/B4: 8.58917	Sterimol/L: 12.3822

Surface and Volume Properties
Accessible surface: 515.76	Positive charged surface: 275.472	Negative charged surface: 240.288	Volume: 259.25
Hydrophobic surface: 440.066	Hydrophilic surface: 75.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.