MMsINC Database Search


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MMsINC code: MMs02252166

Type: Neutral
Formula: C₁₆H₂₀ClN₂+

SMILES:

Clc1cc(ncc1)C(CC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C16H19ClN2/c1-19(2)11-9-15(13-6-4-3-5-7-13)16-12-14(17)8-10-18-16/h3-8,10,12,15H,9,11H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1312 kcal/mol

Physical Properties
Molecular Weight: 275.803 g/mol	logS: -2.76671	SlogP: 2.4015	Reactive groups: 0

Topological Properties
Globularity: 0.14919	Sterimol/B1: 2.07713	Sterimol/B2: 3.50836	Sterimol/B3: 4.75396
Sterimol/B4: 8.96938	Sterimol/L: 13.5465

Surface and Volume Properties
Accessible surface: 535.268	Positive charged surface: 356.807	Negative charged surface: 178.461	Volume: 286.5
Hydrophobic surface: 473.401	Hydrophilic surface: 61.867

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

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

MMs02252167
NCID-ZINC01598684