MMsINC Database Search


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MMsINC code: MMs00872399

Type: Neutral
Formula: C₂₁H₁₇ClN₃+

SMILES:

Clc1cc(ccc1)C1n2c([nH+]c3c2cccc3)-c2c(N1C)cccc2

InChI:

InChI=1/C21H16ClN3/c1-24-18-11-4-2-9-16(18)20-23-17-10-3-5-12-19(17)25(20)21(24)14-7-6-8-15(22)13-14/h2-13,21H,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1882 kcal/mol

Physical Properties
Molecular Weight: 346.841 g/mol	logS: -6.81903	SlogP: 4.868	Reactive groups: 0

Topological Properties
Globularity: 0.240413	Sterimol/B1: 2.24634	Sterimol/B2: 4.43358	Sterimol/B3: 7.49519
Sterimol/B4: 7.87957	Sterimol/L: 13.658

Surface and Volume Properties
Accessible surface: 563.224	Positive charged surface: 315.625	Negative charged surface: 247.599	Volume: 334
Hydrophobic surface: 526.525	Hydrophilic surface: 36.699

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

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

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Ions/Tautomers related molecules

MMs00872400
CHEMDIV-ZINC02245785