MMsINC Database Search


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MMsINC code: MMs00258509

Type: Ionized
Formula: C₁₂H₁₈ClN₂O+

SMILES:

Clc1cc(ccc1OCCCC)CC(=[NH2+])N

InChI:

InChI=1/C12H17ClN2O/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3855 kcal/mol

Physical Properties
Molecular Weight: 241.742 g/mol	logS: -3.70371	SlogP: 1.17767	Reactive groups: 1

Topological Properties
Globularity: 0.0450486	Sterimol/B1: 2.95706	Sterimol/B2: 3.44421	Sterimol/B3: 3.44668
Sterimol/B4: 5.72908	Sterimol/L: 15.9363

Surface and Volume Properties
Accessible surface: 504.723	Positive charged surface: 350.462	Negative charged surface: 154.26	Volume: 242.625
Hydrophobic surface: 360.718	Hydrophilic surface: 144.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00258508
ASINEX-ZINC01817334