MMsINC Database Search


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MMsINC code: MMs03021006

Type: Ionized
Formula: C₁₉H₂₄ClN₂O+

SMILES:

Clc1ccccc1CNC(=O)C([NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C19H23ClN2O/c1-3-22(4-2)18(15-10-6-5-7-11-15)19(23)21-14-16-12-8-9-13-17(16)20/h5-13,18H,3-4,14H2,1-2H3,(H,21,23)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4494 kcal/mol

Physical Properties
Molecular Weight: 331.867 g/mol	logS: -4.56112	SlogP: 2.9841	Reactive groups: 0

Topological Properties
Globularity: 0.107277	Sterimol/B1: 3.68318	Sterimol/B2: 3.70154	Sterimol/B3: 5.57429
Sterimol/B4: 7.05457	Sterimol/L: 15.5954

Surface and Volume Properties
Accessible surface: 597.241	Positive charged surface: 356.418	Negative charged surface: 240.823	Volume: 341.75
Hydrophobic surface: 517.959	Hydrophilic surface: 79.282

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

search links for this molecule:

Parent related molecule:

MMs03021005
PUBCHEM-ZINC03608643