MMsINC Database Search


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MMsINC code: MMs02269870

Type: Ionized
Formula: C₁₉H₂₄ClN₂O+

SMILES:

ClCC(C(=O)NCC[NH+](C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23ClN2O/c1-22(2)14-13-21-18(23)19(15-20,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1748 kcal/mol

Physical Properties
Molecular Weight: 331.867 g/mol	logS: -3.74828	SlogP: 1.4722	Reactive groups: 1

Topological Properties
Globularity: 0.145181	Sterimol/B1: 3.67991	Sterimol/B2: 4.11815	Sterimol/B3: 4.66188
Sterimol/B4: 7.79913	Sterimol/L: 14.7737

Surface and Volume Properties
Accessible surface: 600.475	Positive charged surface: 399.703	Negative charged surface: 200.772	Volume: 341.25
Hydrophobic surface: 473.174	Hydrophilic surface: 127.301

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:

MMs02269869
NCID-ZINC01622054