MMsINC Database Search


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

MMsINC code: MMs00911982

Type: Ionized
Formula: C₂₀H₃₁ClN₃O+

SMILES:

Clc1ccc(cc1)C(N1CC[NH+](CC1)CC)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H30ClN3O/c1-2-23-12-14-24(15-13-23)19(16-8-10-17(21)11-9-16)20(25)22-18-6-4-3-5-7-18/h8-11,18-19H,2-7,12-15H2,1H3,(H,22,25)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6397 kcal/mol

Physical Properties
Molecular Weight: 364.941 g/mol	logS: -3.98388	SlogP: 2.1459	Reactive groups: 0

Topological Properties
Globularity: 0.0776032	Sterimol/B1: 3.27672	Sterimol/B2: 3.40688	Sterimol/B3: 4.05158
Sterimol/B4: 9.95959	Sterimol/L: 17.6499

Surface and Volume Properties
Accessible surface: 662.126	Positive charged surface: 478.795	Negative charged surface: 183.331	Volume: 374.375
Hydrophobic surface: 590.549	Hydrophilic surface: 71.577

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:

MMs00911981
CHEMDIV-ZINC03626250