MMsINC Database Search


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MMsINC code: MMs01803335

Type: Neutral
Formula: C₂₀H₂₅ClN+

SMILES:

Clc1ccc(cc1)C(Cc1ccccc1)CC[NH+]1CCCC1

InChI:

InChI=1/C20H24ClN/c21-20-10-8-18(9-11-20)19(12-15-22-13-4-5-14-22)16-17-6-2-1-3-7-17/h1-3,6-11,19H,4-5,12-16H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7248 kcal/mol

Physical Properties
Molecular Weight: 314.88 g/mol	logS: -4.79923	SlogP: 3.73507	Reactive groups: 0

Topological Properties
Globularity: 0.104065	Sterimol/B1: 3.04475	Sterimol/B2: 3.24947	Sterimol/B3: 4.19381
Sterimol/B4: 9.0881	Sterimol/L: 15.7889

Surface and Volume Properties
Accessible surface: 591.167	Positive charged surface: 386.334	Negative charged surface: 204.833	Volume: 335.375
Hydrophobic surface: 565.293	Hydrophilic surface: 25.874

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

MMs01803336
IBS-ZINC02208553