MMsINC Database Search


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MMsINC code: MMs00090007

Type: Neutral
Formula: C₁₇H₁₇ClN₃+

SMILES:

Clc1ccccc1-c1c2CCCCCc2[nH+]c(N)c1C#N

InChI:

InChI=1/C17H16ClN3/c18-14-8-5-4-6-11(14)16-12-7-2-1-3-9-15(12)21-17(20)13(16)10-19/h4-6,8H,1-3,7,9H2,(H2,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0222 kcal/mol

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

Topological Properties
Globularity: 0.141706	Sterimol/B1: 2.49217	Sterimol/B2: 3.62662	Sterimol/B3: 5.91541
Sterimol/B4: 7.19807	Sterimol/L: 12.746

Surface and Volume Properties
Accessible surface: 509.491	Positive charged surface: 314.994	Negative charged surface: 194.217	Volume: 288.375
Hydrophobic surface: 368.805	Hydrophilic surface: 140.686

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

MMs00090008
ASINEX-ZINC00195768