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MMsINC code: MMs00239019

Type: Neutral
Formula: C₂₂H₂₇ClN₅+

SMILES:

Clc1ccccc1C[NH+](Cc1ccccc1)Cc1nnnn1C1CCCCC1

InChI:

InChI=1/C22H26ClN5/c23-21-14-8-7-11-19(21)16-27(15-18-9-3-1-4-10-18)17-22-24-25-26-28(22)20-12-5-2-6-13-20/h1,3-4,7-11,14,20H,2,5-6,12-13,15-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4433 kcal/mol

Physical Properties
Molecular Weight: 396.946 g/mol	logS: -4.64958	SlogP: 4.5117	Reactive groups: 0

Topological Properties
Globularity: 0.196955	Sterimol/B1: 2.46276	Sterimol/B2: 5.23203	Sterimol/B3: 6.17647
Sterimol/B4: 6.29584	Sterimol/L: 15.2583

Surface and Volume Properties
Accessible surface: 602.05	Positive charged surface: 374.15	Negative charged surface: 195.826	Volume: 396.375
Hydrophobic surface: 559.939	Hydrophilic surface: 42.111

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00239020
ASINEX-ZINC01337889