MMsINC Database Search


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MMsINC code: MMs01121570

Type: Neutral
Formula: C₂₁H₁₉ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH+]c2n(c1NCc1ccccc1)C(=CC=C2)C

InChI:

InChI=1/C21H18ClN3/c1-15-6-5-9-19-24-20(17-10-12-18(22)13-11-17)21(25(15)19)23-14-16-7-3-2-4-8-16/h2-13,23H,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1656 kcal/mol

Physical Properties
Molecular Weight: 348.857 g/mol	logS: -5.90258	SlogP: 5.3887	Reactive groups: 0

Topological Properties
Globularity: 0.136686	Sterimol/B1: 2.72574	Sterimol/B2: 3.61496	Sterimol/B3: 3.70115
Sterimol/B4: 12.0657	Sterimol/L: 14.5666

Surface and Volume Properties
Accessible surface: 611.092	Positive charged surface: 345.042	Negative charged surface: 266.049	Volume: 343.75
Hydrophobic surface: 559.074	Hydrophilic surface: 52.018

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

MMs01121571
COMGENEX-ZINC00319603