MMsINC Database Search


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MMsINC code: MMs00847433

Type: Ionized
Formula: C₁₆H₂₄Cl₂N₃O+

SMILES:

Clc1cc(NC(=O)N2CCC([NH+](C(C)C)C)CC2)ccc1Cl

InChI:

InChI=1/C16H23Cl2N3O/c1-11(2)20(3)13-6-8-21(9-7-13)16(22)19-12-4-5-14(17)15(18)10-12/h4-5,10-11,13H,6-9H2,1-3H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4885 kcal/mol

Physical Properties
Molecular Weight: 345.294 g/mol	logS: -3.87108	SlogP: 2.9128	Reactive groups: 0

Topological Properties
Globularity: 0.0891124	Sterimol/B1: 2.79473	Sterimol/B2: 3.35562	Sterimol/B3: 4.76942
Sterimol/B4: 5.73895	Sterimol/L: 18.3492

Surface and Volume Properties
Accessible surface: 595.497	Positive charged surface: 357.631	Negative charged surface: 237.866	Volume: 329.375
Hydrophobic surface: 500.083	Hydrophilic surface: 95.414

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

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Parent related molecule:

MMs00847432
CHEMDIV-ZINC00260958