MMsINC Database Search


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MMsINC code: MMs01267610

Type: Ionized
Formula: C₂₁H₂₇ClN₃O₂+

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)CNCC[NH+](CC)CC)cc1

InChI:

InChI=1/C21H26ClN3O2/c1-3-25(4-2)13-12-23-15-20(26)24-19-11-10-17(22)14-18(19)21(27)16-8-6-5-7-9-16/h5-11,14,23H,3-4,12-13,15H2,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9792 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -4.68893	SlogP: 2.0238	Reactive groups: 0

Topological Properties
Globularity: 0.0509258	Sterimol/B1: 2.54231	Sterimol/B2: 3.48737	Sterimol/B3: 5.99731
Sterimol/B4: 8.15878	Sterimol/L: 19.1113

Surface and Volume Properties
Accessible surface: 717.205	Positive charged surface: 442.544	Negative charged surface: 274.661	Volume: 388
Hydrophobic surface: 580.133	Hydrophilic surface: 137.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01267609
ENAMINE-ZINC02638897