MMsINC Database Search


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MMsINC code: MMs00104919

Type: Neutral
Formula: C₁₇H₁₇ClN₃+

SMILES:

Clc1ccc(cc1)-c1c2CCCCCc2[nH+]c(N)c1C#N

InChI:

InChI=1/C17H16ClN3/c18-12-8-6-11(7-9-12)16-13-4-2-1-3-5-15(13)21-17(20)14(16)10-19/h6-9H,1-5H2,(H2,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7889 kcal/mol

Physical Properties
Molecular Weight: 298.797 g/mol	logS: -5.25012	SlogP: 3.54382	Reactive groups: 0

Topological Properties
Globularity: 0.128563	Sterimol/B1: 2.49663	Sterimol/B2: 4.2119	Sterimol/B3: 4.83118
Sterimol/B4: 6.62206	Sterimol/L: 13.8411

Surface and Volume Properties
Accessible surface: 521.012	Positive charged surface: 321.167	Negative charged surface: 199.312	Volume: 287.875
Hydrophobic surface: 377.58	Hydrophilic surface: 143.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00104920
ASINEX-ZINC00272468