MMsINC Database Search


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MMsINC code: MMs00294710

Type: Ionized
Formula: C₂₀H₂₄ClN₂O+

SMILES:

Clc1ccc(NC(=O)CC2[NH+](C)C(Cc3c2cccc3)(C)C)cc1

InChI:

InChI=1/C20H23ClN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-11,18H,12-13H2,1-3H3,(H,22,24)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3039 kcal/mol

Physical Properties
Molecular Weight: 343.878 g/mol	logS: -4.68287	SlogP: 3.35477	Reactive groups: 0

Topological Properties
Globularity: 0.222643	Sterimol/B1: 2.23612	Sterimol/B2: 3.07848	Sterimol/B3: 5.55716
Sterimol/B4: 8.66351	Sterimol/L: 15.5506

Surface and Volume Properties
Accessible surface: 590.537	Positive charged surface: 349.933	Negative charged surface: 240.604	Volume: 346
Hydrophobic surface: 520.603	Hydrophilic surface: 69.934

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:

MMs00294709
ASINEX-ZINC03957435