MMsINC Database Search


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MMsINC code: MMs00096641

Type: Ionized
Formula: C₂₀H₂₄ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C20H23ClN2O/c1-2-16-6-8-17(9-7-16)15-22-10-12-23(13-11-22)20(24)18-4-3-5-19(21)14-18/h3-9,14H,2,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2499 kcal/mol

Physical Properties
Molecular Weight: 343.878 g/mol	logS: -4.93869	SlogP: 2.70967	Reactive groups: 0

Topological Properties
Globularity: 0.0720842	Sterimol/B1: 3.78255	Sterimol/B2: 4.19251	Sterimol/B3: 4.44801
Sterimol/B4: 6.37671	Sterimol/L: 17.6032

Surface and Volume Properties
Accessible surface: 627.57	Positive charged surface: 392.933	Negative charged surface: 234.636	Volume: 347.625
Hydrophobic surface: 552.104	Hydrophilic surface: 75.466

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00096640
ASINEX-ZINC00239109