MMsINC Database Search


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MMsINC code: MMs02350188

Type: Neutral
Formula: C₂₀H₂₅N₂S+

SMILES:

S1c2c(N(c3c1cccc3)CC1CCC[N+](C1)(C)C)cccc2

InChI:

InChI=1/C20H25N2S/c1-22(2)13-7-8-16(15-22)14-21-17-9-3-5-11-19(17)23-20-12-6-4-10-18(20)21/h3-6,9-12,16H,7-8,13-15H2,1-2H3/q+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.909 kcal/mol

Physical Properties
Molecular Weight: 325.5 g/mol	logS: -4.13642	SlogP: 4.7757	Reactive groups: 0

Topological Properties
Globularity: 0.17796	Sterimol/B1: 2.84748	Sterimol/B2: 4.45869	Sterimol/B3: 5.27923
Sterimol/B4: 7.02778	Sterimol/L: 12.9542

Surface and Volume Properties
Accessible surface: 551.067	Positive charged surface: 378.692	Negative charged surface: 172.375	Volume: 330.125
Hydrophobic surface: 468.856	Hydrophilic surface: 82.211

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: no related molecules available.