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MMsINC code: MMs01916972

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₃+

SMILES:

Clc1cc(Cl)ccc1\C=N\N1CC[NH+](CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H21Cl2N3/c1-15-2-4-16(5-3-15)14-23-8-10-24(11-9-23)22-13-17-6-7-18(20)12-19(17)21/h2-7,12-13H,8-11,14H2,1H3/p+1/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2152 kcal/mol

Physical Properties
Molecular Weight: 363.312 g/mol	logS: -4.99137	SlogP: 3.30282	Reactive groups: 0

Topological Properties
Globularity: 0.0733129	Sterimol/B1: 2.59161	Sterimol/B2: 3.0703	Sterimol/B3: 4.83521
Sterimol/B4: 6.42793	Sterimol/L: 19.4584

Surface and Volume Properties
Accessible surface: 630.325	Positive charged surface: 384.702	Negative charged surface: 245.624	Volume: 353.625
Hydrophobic surface: 597.897	Hydrophilic surface: 32.428

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

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

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Ions/Tautomers related molecules

MMs01916973
IBS-ZINC05035051