MMsINC Database Search


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

MMsINC code: MMs00266076

Type: Ionized
Formula: C₁₆H₂₀ClN₂O₂+

SMILES:

Clc1ccc(N2C(=O)C([NH+]3CCC(CC3)C)CC2=O)cc1

InChI:

InChI=1/C16H19ClN2O2/c1-11-6-8-18(9-7-11)14-10-15(20)19(16(14)21)13-4-2-12(17)3-5-13/h2-5,11,14H,6-10H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2797 kcal/mol

Physical Properties
Molecular Weight: 307.801 g/mol	logS: -3.77621	SlogP: 1.2867	Reactive groups: 0

Topological Properties
Globularity: 0.111789	Sterimol/B1: 2.88649	Sterimol/B2: 3.12077	Sterimol/B3: 4.71615
Sterimol/B4: 6.27937	Sterimol/L: 16.0508

Surface and Volume Properties
Accessible surface: 527.707	Positive charged surface: 318.297	Negative charged surface: 209.41	Volume: 291.25
Hydrophobic surface: 435.576	Hydrophilic surface: 92.131

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

Parent related molecule:

MMs00266075
ASINEX-ZINC02236866