MMsINC Database Search


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MMsINC code: MMs00739817

Type: Ionized
Formula: C₁₅H₂₄Cl₂NO+

SMILES:

Clc1cc(Cl)ccc1OCCCCC[NH+](CC)CC

InChI:

InChI=1/C15H23Cl2NO/c1-3-18(4-2)10-6-5-7-11-19-15-9-8-13(16)12-14(15)17/h8-9,12H,3-7,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8856 kcal/mol

Physical Properties
Molecular Weight: 305.269 g/mol	logS: -4.03707	SlogP: 3.4672	Reactive groups: 0

Topological Properties
Globularity: 0.0424987	Sterimol/B1: 2.46133	Sterimol/B2: 3.12359	Sterimol/B3: 4.03389
Sterimol/B4: 6.13437	Sterimol/L: 18.8396

Surface and Volume Properties
Accessible surface: 593.668	Positive charged surface: 364.014	Negative charged surface: 229.654	Volume: 307.25
Hydrophobic surface: 535.647	Hydrophilic surface: 58.021

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:

MMs00739816
CHEMBRIDGE-ZINC02903663