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MMsINC code: MMs01319775

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₃+

SMILES:

Clc1cc(NNC=2CC[NH+](CC=2)Cc2ccccc2)ccc1Cl

InChI:

InChI=1/C18H19Cl2N3/c19-17-7-6-16(12-18(17)20)22-21-15-8-10-23(11-9-15)13-14-4-2-1-3-5-14/h1-8,12,21-22H,9-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5718 kcal/mol

Physical Properties
Molecular Weight: 349.285 g/mol	logS: -4.40917	SlogP: 3.549	Reactive groups: 0

Topological Properties
Globularity: 0.112881	Sterimol/B1: 2.73972	Sterimol/B2: 3.84698	Sterimol/B3: 3.93054
Sterimol/B4: 7.87011	Sterimol/L: 15.9597

Surface and Volume Properties
Accessible surface: 608.009	Positive charged surface: 341.012	Negative charged surface: 266.997	Volume: 333
Hydrophobic surface: 537.512	Hydrophilic surface: 70.497

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

MMs01319776
ENAMINE-ZINC03232209