MMsINC Database Search


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MMsINC code: MMs02700586

Type: Neutral
Formula: C₁₆H₂₀ClN₂+

SMILES:

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

InChI:

InChI=1/C16H20ClN2/c1-12(2)10-18-11-15(19-9-3-4-16(18)19)13-5-7-14(17)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7582 kcal/mol

Physical Properties
Molecular Weight: 275.803 g/mol	logS: -3.83041	SlogP: 4.23097	Reactive groups: 0

Topological Properties
Globularity: 0.0572448	Sterimol/B1: 2.70283	Sterimol/B2: 3.1787	Sterimol/B3: 3.34133
Sterimol/B4: 7.57856	Sterimol/L: 15.4522

Surface and Volume Properties
Accessible surface: 507.068	Positive charged surface: 325.209	Negative charged surface: 181.858	Volume: 278
Hydrophobic surface: 436.536	Hydrophilic surface: 70.532

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.