MMsINC Database Search


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MMsINC code: MMs00113077

Type: Ionized
Formula: C₁₈H₂₈ClN₂O+

SMILES:

Clc1ccccc1C[NH+]1CCC(CC1)C(=O)NCCC(C)C

InChI:

InChI=1/C18H27ClN2O/c1-14(2)7-10-20-18(22)15-8-11-21(12-9-15)13-16-5-3-4-6-17(16)19/h3-6,14-15H,7-13H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.771 kcal/mol

Physical Properties
Molecular Weight: 323.888 g/mol	logS: -4.00708	SlogP: 2.5636	Reactive groups: 0

Topological Properties
Globularity: 0.0524388	Sterimol/B1: 3.92064	Sterimol/B2: 4.16901	Sterimol/B3: 4.54317
Sterimol/B4: 4.97802	Sterimol/L: 18.0482

Surface and Volume Properties
Accessible surface: 617.529	Positive charged surface: 426.535	Negative charged surface: 190.994	Volume: 337.875
Hydrophobic surface: 525.189	Hydrophilic surface: 92.34

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:

MMs00113076
ASINEX-ZINC00299306