MMsINC Database Search


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MMsINC code: MMs02701024

Type: Neutral
Formula: C₁₆H₂₀ClN₂+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)C(C)(C)C

InChI:

InChI=1/C16H20ClN2/c1-16(2,3)19-11-14(18-10-4-5-15(18)19)12-6-8-13(17)9-7-12/h6-9,11H,4-5,10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0094 kcal/mol

Physical Properties
Molecular Weight: 275.803 g/mol	logS: -4.08129	SlogP: 4.37507	Reactive groups: 0

Topological Properties
Globularity: 0.0733616	Sterimol/B1: 1.969	Sterimol/B2: 3.5915	Sterimol/B3: 3.65599
Sterimol/B4: 8.23139	Sterimol/L: 14.6596

Surface and Volume Properties
Accessible surface: 511.373	Positive charged surface: 308.368	Negative charged surface: 203.005	Volume: 279.25
Hydrophobic surface: 429.178	Hydrophilic surface: 82.195

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: no related molecules available.