MMsINC Database Search


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MMsINC code: MMs01866658

Type: Neutral
Formula: C₂₃H₁₈ClN₄+

SMILES:

Clc1ccc2[n+](c1)c(Nc1ccccc1C)c([nH]2)-c1c2ncccc2ccc1

InChI:

InChI=1/C23H17ClN4/c1-15-6-2-3-10-19(15)26-23-22(27-20-12-11-17(24)14-28(20)23)18-9-4-7-16-8-5-13-25-21(16)18/h2-14,26H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.776 kcal/mol

Physical Properties
Molecular Weight: 385.878 g/mol	logS: -7.39296	SlogP: 5.67402	Reactive groups: 0

Topological Properties
Globularity: 0.324597	Sterimol/B1: 3.11669	Sterimol/B2: 3.52554	Sterimol/B3: 6.87414
Sterimol/B4: 8.62239	Sterimol/L: 14.9859

Surface and Volume Properties
Accessible surface: 626.427	Positive charged surface: 354.184	Negative charged surface: 268.617	Volume: 363.75
Hydrophobic surface: 568.02	Hydrophilic surface: 58.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.