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MMsINC code: MMs00845850

Type: Ionized
Formula: C₁₈H₂₇ClN₃O+

SMILES:

Clc1ccc(cc1)C(N1CC[NH+](CC1)C)C(=O)NC1CCCC1

InChI:

InChI=1/C18H26ClN3O/c1-21-10-12-22(13-11-21)17(14-6-8-15(19)9-7-14)18(23)20-16-4-2-3-5-16/h6-9,16-17H,2-5,10-13H2,1H3,(H,20,23)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6999 kcal/mol

Physical Properties
Molecular Weight: 336.887 g/mol	logS: -3.14145	SlogP: 1.3657	Reactive groups: 0

Topological Properties
Globularity: 0.103175	Sterimol/B1: 3.58843	Sterimol/B2: 3.67375	Sterimol/B3: 3.74641
Sterimol/B4: 9.23262	Sterimol/L: 15.3231

Surface and Volume Properties
Accessible surface: 603.968	Positive charged surface: 439.532	Negative charged surface: 164.436	Volume: 340.5
Hydrophobic surface: 533.326	Hydrophilic surface: 70.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00845849
CHEMDIV-ZINC00246722