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MMsINC code: MMs02101383

Type: Neutral
Formula: C₂₂H₂₁ClN₅+

SMILES:

Clc1ccc(cc1)-c1nc(nc(N2CC[NH+](CC2)C)c1C#N)-c1ccccc1

InChI:

InChI=1/C22H20ClN5/c1-27-11-13-28(14-12-27)22-19(15-24)20(16-7-9-18(23)10-8-16)25-21(26-22)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.46 kcal/mol

Physical Properties
Molecular Weight: 390.898 g/mol	logS: -6.71481	SlogP: 2.67038	Reactive groups: 0

Topological Properties
Globularity: 0.0685454	Sterimol/B1: 2.88344	Sterimol/B2: 4.32355	Sterimol/B3: 7.34285
Sterimol/B4: 7.92501	Sterimol/L: 15.4239

Surface and Volume Properties
Accessible surface: 668.304	Positive charged surface: 407.253	Negative charged surface: 253.307	Volume: 381.625
Hydrophobic surface: 545.98	Hydrophilic surface: 122.324

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

MMs02101384
KEYORGANICS-ZINC01393437