MMsINC Database Search


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MMsINC code: MMs02349904

Type: Neutral
Formula: C₂₀H₂₅N₂S+

SMILES:

S1c2c(N(c3c1cccc3)CC1(CC[NH+](C)C1C)C)cccc2

InChI:

InChI=1/C20H24N2S/c1-15-20(2,12-13-21(15)3)14-22-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)22/h4-11,15H,12-14H2,1-3H3/p+1/t15-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0812 kcal/mol

Physical Properties
Molecular Weight: 325.5 g/mol	logS: -4.56962	SlogP: 3.6025	Reactive groups: 0

Topological Properties
Globularity: 0.180271	Sterimol/B1: 2.50339	Sterimol/B2: 3.42025	Sterimol/B3: 3.9449
Sterimol/B4: 9.41147	Sterimol/L: 12.9844

Surface and Volume Properties
Accessible surface: 540.574	Positive charged surface: 360.282	Negative charged surface: 180.292	Volume: 339.25
Hydrophobic surface: 443.568	Hydrophilic surface: 97.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02349905
NCID-ZINC01726189