MMsINC Database Search


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MMsINC code: MMs00920965

Type: Neutral
Formula: C₂₁H₁₉ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH+]c2n(C=CC=C2C)c1Nc1ccccc1C

InChI:

InChI=1/C21H18ClN3/c1-14-6-3-4-8-18(14)23-21-19(16-9-11-17(22)12-10-16)24-20-15(2)7-5-13-25(20)21/h3-13,23H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6835 kcal/mol

Physical Properties
Molecular Weight: 348.857 g/mol	logS: -5.8298	SlogP: 5.56222	Reactive groups: 0

Topological Properties
Globularity: 0.135119	Sterimol/B1: 2.23603	Sterimol/B2: 5.63114	Sterimol/B3: 5.96163
Sterimol/B4: 8.74638	Sterimol/L: 13.7315

Surface and Volume Properties
Accessible surface: 610.115	Positive charged surface: 341.196	Negative charged surface: 268.919	Volume: 344.25
Hydrophobic surface: 568.333	Hydrophilic surface: 41.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1

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Ions/Tautomers related molecules

MMs00920966
CHEMDIV-ZINC03911581