MMsINC Database Search


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MMsINC code: MMs00762635

Type: Ionized
Formula: C₁₈H₂₆ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)C1CCCCCC1

InChI:

InChI=1/C18H25ClN2O/c19-16-7-5-6-15(14-16)18(22)21-12-10-20(11-13-21)17-8-3-1-2-4-9-17/h5-7,14,17H,1-4,8-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5168 kcal/mol

Physical Properties
Molecular Weight: 321.872 g/mol	logS: -4.16801	SlogP: 2.4035	Reactive groups: 0

Topological Properties
Globularity: 0.120333	Sterimol/B1: 2.9024	Sterimol/B2: 4.79368	Sterimol/B3: 5.10655
Sterimol/B4: 5.39364	Sterimol/L: 15.755

Surface and Volume Properties
Accessible surface: 574.015	Positive charged surface: 390.211	Negative charged surface: 183.804	Volume: 327.25
Hydrophobic surface: 526.252	Hydrophilic surface: 47.763

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:

MMs00762634
CHEMBRIDGE-ZINC04133842