MMsINC Database Search


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MMsINC code: MMs01725164

Type: Ionized
Formula: C₂₂H₂₈ClN₂O+

SMILES:

Clc1ccc(N(C(=O)Cc2ccccc2)C2CC[NH+](CC2)C(C)C)cc1

InChI:

InChI=1/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4958 kcal/mol

Physical Properties
Molecular Weight: 371.932 g/mol	logS: -5.12494	SlogP: 3.37137	Reactive groups: 0

Topological Properties
Globularity: 0.139178	Sterimol/B1: 2.40508	Sterimol/B2: 5.14356	Sterimol/B3: 5.77443
Sterimol/B4: 9.06274	Sterimol/L: 14.8952

Surface and Volume Properties
Accessible surface: 660.019	Positive charged surface: 402.688	Negative charged surface: 257.331	Volume: 381.75
Hydrophobic surface: 592.11	Hydrophilic surface: 67.909

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

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Parent related molecule:

MMs01725163
FDA-ZINC00537935