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MMsINC code: MMs02069448

Type: Neutral
Formula: C₁₉H₂₁ClN₅+

SMILES:

Clc1ccc(Nc2nc(N3CC[NH+](CC3)C)c3c(n2)cccc3)cc1

InChI:

InChI=1/C19H20ClN5/c1-24-10-12-25(13-11-24)18-16-4-2-3-5-17(16)22-19(23-18)21-15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7446 kcal/mol

Physical Properties
Molecular Weight: 354.865 g/mol	logS: -5.35178	SlogP: 2.3615	Reactive groups: 0

Topological Properties
Globularity: 0.0331059	Sterimol/B1: 2.95827	Sterimol/B2: 3.20648	Sterimol/B3: 3.9001
Sterimol/B4: 8.33689	Sterimol/L: 18.7349

Surface and Volume Properties
Accessible surface: 613.412	Positive charged surface: 402.066	Negative charged surface: 207.158	Volume: 340.75
Hydrophobic surface: 510.408	Hydrophilic surface: 103.004

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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Ions/Tautomers related molecules

MMs02069449
IFLAB-ZINC04942309