MMsINC Database Search


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

MMsINC code: MMs00095761

Type: Ionized
Formula: C₁₈H₂₆ClN₂O+

SMILES:

Clc1ccccc1C[NH+]1CCC(CC1)C(=O)NC1CCCC1

InChI:

InChI=1/C18H25ClN2O/c19-17-8-4-1-5-15(17)13-21-11-9-14(10-12-21)18(22)20-16-6-2-3-7-16/h1,4-5,8,14,16H,2-3,6-7,9-13H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0365 kcal/mol

Physical Properties
Molecular Weight: 321.872 g/mol	logS: -3.40358	SlogP: 2.4601	Reactive groups: 0

Topological Properties
Globularity: 0.0745418	Sterimol/B1: 2.27602	Sterimol/B2: 2.98813	Sterimol/B3: 5.01963
Sterimol/B4: 6.34376	Sterimol/L: 16.9412

Surface and Volume Properties
Accessible surface: 587.19	Positive charged surface: 399.357	Negative charged surface: 187.833	Volume: 325
Hydrophobic surface: 541.437	Hydrophilic surface: 45.753

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:

MMs00095760
ASINEX-ZINC00236067