MMsINC Database Search


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MMsINC code: MMs03191905

Type: Ionized
Formula: C₁₉H₂₃N₂S+

SMILES:

S=C(N1CC[NH+](CC1)Cc1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2S/c1-16-6-5-9-18(14-16)19(22)21-12-10-20(11-13-21)15-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.387 kcal/mol

Physical Properties
Molecular Weight: 311.473 g/mol	logS: -5.16108	SlogP: 2.33762	Reactive groups: 0

Topological Properties
Globularity: 0.119182	Sterimol/B1: 2.50387	Sterimol/B2: 2.78944	Sterimol/B3: 5.74292
Sterimol/B4: 7.83752	Sterimol/L: 14.9562

Surface and Volume Properties
Accessible surface: 586.343	Positive charged surface: 375.268	Negative charged surface: 211.075	Volume: 329.75
Hydrophobic surface: 507.548	Hydrophilic surface: 78.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03191904
PUBCHEM-ZINC05041731