MMsINC Database Search


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MMsINC code: MMs00716255

Type: Ionized
Formula: C₁₄H₂₀ClN₂O+

SMILES:

Clc1ccccc1\C=C\C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C14H19ClN2O/c1-17(2)11-5-10-16-14(18)9-8-12-6-3-4-7-13(12)15/h3-4,6-9H,5,10-11H2,1-2H3,(H,16,18)/p+1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9891 kcal/mol

Physical Properties
Molecular Weight: 267.78 g/mol	logS: -2.84639	SlogP: 1.004	Reactive groups: 0

Topological Properties
Globularity: 0.0425405	Sterimol/B1: 2.23451	Sterimol/B2: 4.34958	Sterimol/B3: 4.66343
Sterimol/B4: 4.84892	Sterimol/L: 17.5431

Surface and Volume Properties
Accessible surface: 554.509	Positive charged surface: 380.177	Negative charged surface: 174.332	Volume: 274.25
Hydrophobic surface: 442.497	Hydrophilic surface: 112.012

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00716254
CHEMBRIDGE-ZINC02773932