MMsINC Database Search


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MMsINC code: MMs01135032

Type: Ionized
Formula: C₂₃H₂₇ClN₃O₂+

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCC[NH+](C)C)-c1cc(OC)ccc1

InChI:

InChI=1/C23H26ClN3O2/c1-16-21(23(28)25-12-13-26(2)3)15-22(17-8-10-18(24)11-9-17)27(16)19-6-5-7-20(14-19)29-4/h5-11,14-15H,12-13H2,1-4H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6657 kcal/mol

Physical Properties
Molecular Weight: 412.941 g/mol	logS: -5.05884	SlogP: 2.98902	Reactive groups: 0

Topological Properties
Globularity: 0.0601304	Sterimol/B1: 2.16503	Sterimol/B2: 4.04213	Sterimol/B3: 5.30834
Sterimol/B4: 10.2275	Sterimol/L: 18.1635

Surface and Volume Properties
Accessible surface: 730.635	Positive charged surface: 502.34	Negative charged surface: 228.295	Volume: 412.875
Hydrophobic surface: 617.465	Hydrophilic surface: 113.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01135031
COMGENEX-ZINC04379384