MMsINC Database Search


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MMsINC code: MMs00448430

Type: Neutral
Formula: C₁₈H₂₀ClN₂+

SMILES:

Clc1cc2C3C(Nc2cc1)CC[NH+](C3)Cc1ccccc1

InChI:

InChI=1/C18H19ClN2/c19-14-6-7-17-15(10-14)16-12-21(9-8-18(16)20-17)11-13-4-2-1-3-5-13/h1-7,10,16,18,20H,8-9,11-12H2/p+1/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5207 kcal/mol

Physical Properties
Molecular Weight: 299.825 g/mol	logS: -3.96607	SlogP: 2.9729	Reactive groups: 0

Topological Properties
Globularity: 0.133829	Sterimol/B1: 2.2616	Sterimol/B2: 4.03454	Sterimol/B3: 5.42198
Sterimol/B4: 6.36425	Sterimol/L: 14.34

Surface and Volume Properties
Accessible surface: 534.911	Positive charged surface: 327.541	Negative charged surface: 207.37	Volume: 297.875
Hydrophobic surface: 485.815	Hydrophilic surface: 49.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs00448431
AURORAFEINCHEMIE-ZINC01423970