MMsINC Database Search


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MMsINC code: MMs02651268

Type: Ionized
Formula: C₁₈H₂₂ClN₂+

SMILES:

Clc1ccccc1N1CC[NH+](CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C18H21ClN2/c1-15-6-8-16(9-7-15)14-20-10-12-21(13-11-20)18-5-3-2-4-17(18)19/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.583 kcal/mol

Physical Properties
Molecular Weight: 301.841 g/mol	logS: -4.31074	SlogP: 2.81992	Reactive groups: 0

Topological Properties
Globularity: 0.0780879	Sterimol/B1: 2.51832	Sterimol/B2: 3.33663	Sterimol/B3: 4.98426
Sterimol/B4: 5.09028	Sterimol/L: 17.6823

Surface and Volume Properties
Accessible surface: 559.547	Positive charged surface: 364.245	Negative charged surface: 195.302	Volume: 311.25
Hydrophobic surface: 529.198	Hydrophilic surface: 30.349

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

search links for this molecule:

Parent related molecule:

MMs02651267
PUBCHEM-ZINC00294193