MMsINC Database Search


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MMsINC code: MMs00122112

Type: Neutral
Formula: C₂₂H₂₂ClN₂+

SMILES:

Clc1ccc(cc1)CNc1c2C=CC(Cc2[nH+]c2c1cccc2)(C)C

InChI:

InChI=1/C22H21ClN2/c1-22(2)12-11-18-20(13-22)25-19-6-4-3-5-17(19)21(18)24-14-15-7-9-16(23)10-8-15/h3-12H,13-14H2,1-2H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1375 kcal/mol

Physical Properties
Molecular Weight: 349.885 g/mol	logS: -5.97621	SlogP: 5.78127	Reactive groups: 0

Topological Properties
Globularity: 0.0558444	Sterimol/B1: 2.58787	Sterimol/B2: 2.80622	Sterimol/B3: 4.27824
Sterimol/B4: 9.98333	Sterimol/L: 16.4623

Surface and Volume Properties
Accessible surface: 613.082	Positive charged surface: 355.255	Negative charged surface: 253.285	Volume: 353
Hydrophobic surface: 527.597	Hydrophilic surface: 85.485

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

MMs00122113
ASINEX-ZINC00348174