MMsINC Database Search


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MMsINC code: MMs03029548

Type: Ionized
Formula: C₁₇H₂₁ClN+

SMILES:

Clc1ccccc1C[NH+](C(Cc1ccccc1)C)C

InChI:

InChI=1/C17H20ClN/c1-14(12-15-8-4-3-5-9-15)19(2)13-16-10-6-7-11-17(16)18/h3-11,14H,12-13H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3506 kcal/mol

Physical Properties
Molecular Weight: 274.815 g/mol	logS: -4.12281	SlogP: 3.25227	Reactive groups: 0

Topological Properties
Globularity: 0.0667854	Sterimol/B1: 2.30805	Sterimol/B2: 3.31326	Sterimol/B3: 4.88921
Sterimol/B4: 4.95894	Sterimol/L: 16.8222

Surface and Volume Properties
Accessible surface: 524.124	Positive charged surface: 309.869	Negative charged surface: 214.256	Volume: 293.375
Hydrophobic surface: 486.931	Hydrophilic surface: 37.193

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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Parent related molecule:

MMs03029547
PUBCHEM-ZINC03635482