MMsINC Database Search


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MMsINC code: MMs00634460

Type: Neutral
Formula: C₁₇H₁₆ClN₂+

SMILES:

Clc1ccc(cc1)-c1[nH+]c2c(n1CC(C)=C)cccc2

InChI:

InChI=1/C17H15ClN2/c1-12(2)11-20-16-6-4-3-5-15(16)19-17(20)13-7-9-14(18)10-8-13/h3-10H,1,11H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0364 kcal/mol

Physical Properties
Molecular Weight: 283.782 g/mol	logS: -5.60733	SlogP: 4.6183	Reactive groups: 0

Topological Properties
Globularity: 0.16305	Sterimol/B1: 2.17994	Sterimol/B2: 3.29935	Sterimol/B3: 5.20021
Sterimol/B4: 7.38365	Sterimol/L: 15.0104

Surface and Volume Properties
Accessible surface: 509.995	Positive charged surface: 274.799	Negative charged surface: 235.196	Volume: 282.75
Hydrophobic surface: 437.127	Hydrophilic surface: 72.868

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

MMs00634461
CHEMBRIDGE-ZINC00615634