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MMsINC code: MMs01938934

Type: Neutral
Formula: C₂₂H₂₇ClN₅+

SMILES:

Clc1ccccc1-c1c2n(nc1C)C(N1CC[NH+](CC1)CC(C)=C)=CC(=N2)C

InChI:

InChI=1/C22H26ClN5/c1-15(2)14-26-9-11-27(12-10-26)20-13-16(3)24-22-21(17(4)25-28(20)22)18-7-5-6-8-19(18)23/h5-8,13H,1,9-12,14H2,2-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.175 kcal/mol

Physical Properties
Molecular Weight: 396.946 g/mol	logS: -5.17283	SlogP: 3.19292	Reactive groups: 0

Topological Properties
Globularity: 0.0594232	Sterimol/B1: 2.29146	Sterimol/B2: 4.00203	Sterimol/B3: 4.30313
Sterimol/B4: 9.20138	Sterimol/L: 18.4558

Surface and Volume Properties
Accessible surface: 691.046	Positive charged surface: 450.992	Negative charged surface: 240.054	Volume: 398.875
Hydrophobic surface: 614.528	Hydrophilic surface: 76.518

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01938935
IBS-ZINC05323103