MMsINC Database Search


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MMsINC code: MMs01357699

Type: Ionized
Formula: C₁₇H₂₆ClN₂O+

SMILES:

Clc1ccccc1CNC(=O)C[NH2+]C1CCCCCCC1

InChI:

InChI=1/C17H25ClN2O/c18-16-11-7-6-8-14(16)12-20-17(21)13-19-15-9-4-2-1-3-5-10-15/h6-8,11,15,19H,1-5,9-10,12-13H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9183 kcal/mol

Physical Properties
Molecular Weight: 309.861 g/mol	logS: -4.50943	SlogP: 2.8989	Reactive groups: 0

Topological Properties
Globularity: 0.0692626	Sterimol/B1: 2.69371	Sterimol/B2: 3.69069	Sterimol/B3: 4.78858
Sterimol/B4: 5.7619	Sterimol/L: 17.3431

Surface and Volume Properties
Accessible surface: 589.216	Positive charged surface: 396.572	Negative charged surface: 192.644	Volume: 318.75
Hydrophobic surface: 516.822	Hydrophilic surface: 72.394

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:

MMs01357698
ENAMINE-ZINC03299460