MMsINC Database Search


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

MMsINC code: MMs02859803

Type: Ionized
Formula: C₁₂H₁₆ClN₂O+

SMILES:

Clc1cccc(C)c1NC(=O)C[NH2+]CC=C

InChI:

InChI=1/C12H15ClN2O/c1-3-7-14-8-11(16)15-12-9(2)5-4-6-10(12)13/h3-6,14H,1,7-8H2,2H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3224 kcal/mol

Physical Properties
Molecular Weight: 239.726 g/mol	logS: -2.72051	SlogP: 1.33632	Reactive groups: 0

Topological Properties
Globularity: 0.0331369	Sterimol/B1: 1.969	Sterimol/B2: 2.87985	Sterimol/B3: 3.14072
Sterimol/B4: 6.91952	Sterimol/L: 15.6091

Surface and Volume Properties
Accessible surface: 481.222	Positive charged surface: 287.775	Negative charged surface: 193.447	Volume: 239.5
Hydrophobic surface: 369.947	Hydrophilic surface: 111.275

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

Parent related molecule:

MMs02859802
PUBCHEM-ZINC02033237