MMsINC Database Search


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MMsINC code: MMs01120417

Type: Neutral
Formula: C₂₂H₁₈ClN₂+

SMILES:

Clc1[nH+]ccn1C(c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17ClN2/c23-21-24-16-17-25(21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6888 kcal/mol

Physical Properties
Molecular Weight: 345.853 g/mol	logS: -6.49845	SlogP: 5.1073	Reactive groups: 0

Topological Properties
Globularity: 0.6954	Sterimol/B1: 2.19718	Sterimol/B2: 3.49914	Sterimol/B3: 7.25911
Sterimol/B4: 9.0731	Sterimol/L: 11.8886

Surface and Volume Properties
Accessible surface: 561.014	Positive charged surface: 342.589	Negative charged surface: 218.425	Volume: 344.625
Hydrophobic surface: 493.909	Hydrophilic surface: 67.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs01120418
COMBIBLOCK-ZINC04362897