MMsINC Database Search


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

MMsINC code: MMs00196810

Type: Ionized
Formula: C₁₆H₂₄ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)C(CC)CC

InChI:

InChI=1/C16H23ClN2O/c1-3-15(4-2)18-8-10-19(11-9-18)16(20)13-6-5-7-14(17)12-13/h5-7,12,15H,3-4,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0799 kcal/mol

Physical Properties
Molecular Weight: 295.834 g/mol	logS: -3.23961	SlogP: 1.8693	Reactive groups: 0

Topological Properties
Globularity: 0.142839	Sterimol/B1: 2.6187	Sterimol/B2: 3.2987	Sterimol/B3: 4.67788
Sterimol/B4: 7.33623	Sterimol/L: 14.1705

Surface and Volume Properties
Accessible surface: 551.395	Positive charged surface: 348.82	Negative charged surface: 202.575	Volume: 303.375
Hydrophobic surface: 471.52	Hydrophilic surface: 79.875

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00196809
ASINEX-ZINC00860354