MMsINC Database Search


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MMsINC code: MMs00751633

Type: Ionized
Formula: C₁₄H₂₁Cl₂N₂O+

SMILES:

Clc1cc(OCCC[NH+]2CCN(CC2)C)ccc1Cl

InChI:

InChI=1/C14H20Cl2N2O/c1-17-6-8-18(9-7-17)5-2-10-19-12-3-4-13(15)14(16)11-12/h3-4,11H,2,5-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3364 kcal/mol

Physical Properties
Molecular Weight: 304.241 g/mol	logS: -3.02584	SlogP: 1.5926	Reactive groups: 0

Topological Properties
Globularity: 0.0282847	Sterimol/B1: 3.12149	Sterimol/B2: 3.30737	Sterimol/B3: 3.32096
Sterimol/B4: 5.17851	Sterimol/L: 19.0474

Surface and Volume Properties
Accessible surface: 566.487	Positive charged surface: 380.786	Negative charged surface: 185.701	Volume: 291.625
Hydrophobic surface: 534.527	Hydrophilic surface: 31.96

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00751632
CHEMBRIDGE-ZINC03003733