MMsINC Database Search


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

MMsINC code: MMs02957889

Type: Ionized
Formula: C₁₅H₁₉ClN₃O₂+

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)N1CC[NH2+]CC1

InChI:

InChI=1/C15H18ClN3O2/c1-11(20)18-14(10-12-2-4-13(16)5-3-12)15(21)19-8-6-17-7-9-19/h2-5,10,17H,6-9H2,1H3,(H,18,20)/p+1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7671 kcal/mol

Physical Properties
Molecular Weight: 308.789 g/mol	logS: -2.802	SlogP: 0.2226	Reactive groups: 0

Topological Properties
Globularity: 0.196986	Sterimol/B1: 2.41887	Sterimol/B2: 3.8379	Sterimol/B3: 3.96495
Sterimol/B4: 8.39248	Sterimol/L: 13.9795

Surface and Volume Properties
Accessible surface: 532.384	Positive charged surface: 350.021	Negative charged surface: 182.363	Volume: 291.125
Hydrophobic surface: 424.274	Hydrophilic surface: 108.11

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

MMs02957888
PUBCHEM-ZINC02910302