MMsINC Database Search


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MMsINC code: MMs02115687

Type: Neutral
Formula: C₂₃H₂₃ClN₃+

SMILES:

Clc1ncccc1-c1[nH+]c2c(n1Cc1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C23H22ClN3/c1-23(2,3)17-12-10-16(11-13-17)15-27-20-9-5-4-8-19(20)26-22(27)18-7-6-14-25-21(18)24/h4-14H,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9335 kcal/mol

Physical Properties
Molecular Weight: 376.911 g/mol	logS: -7.93475	SlogP: 5.783	Reactive groups: 0

Topological Properties
Globularity: 0.147355	Sterimol/B1: 2.82225	Sterimol/B2: 3.71125	Sterimol/B3: 4.80643
Sterimol/B4: 8.99256	Sterimol/L: 15.2008

Surface and Volume Properties
Accessible surface: 601.107	Positive charged surface: 387.649	Negative charged surface: 213.458	Volume: 378.375
Hydrophobic surface: 504.075	Hydrophilic surface: 97.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: 1

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Ions/Tautomers related molecules

MMs02115688
KEYORGANICS-ZINC04002998