MMsINC Database Search


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MMsINC code: MMs03021941

Type: Ionized
Formula: C₁₇H₂₈ClN₂O+

SMILES:

Clc1ccc(cc1)CC(NC(=O)C([NH+](CC)CC)C)(C)C

InChI:

InChI=1/C17H27ClN2O/c1-6-20(7-2)13(3)16(21)19-17(4,5)12-14-8-10-15(18)11-9-14/h8-11,13H,6-7,12H2,1-5H3,(H,19,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6201 kcal/mol

Physical Properties
Molecular Weight: 311.877 g/mol	logS: -3.83632	SlogP: 2.09047	Reactive groups: 0

Topological Properties
Globularity: 0.0888381	Sterimol/B1: 2.08099	Sterimol/B2: 3.27597	Sterimol/B3: 4.69176
Sterimol/B4: 6.59937	Sterimol/L: 17.5753

Surface and Volume Properties
Accessible surface: 593.712	Positive charged surface: 374.308	Negative charged surface: 219.404	Volume: 332.75
Hydrophobic surface: 483.78	Hydrophilic surface: 109.932

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03021940
PUBCHEM-ZINC03610952