MMsINC Database Search


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MMsINC code: MMs01595053

Type: Neutral
Formula: C₂₀H₂₃N₄S+

SMILES:

s1c2[n+](nc1C)c/1c(CC\C\1=C/c1ccc(N(CC)CC)cc1)cn2

InChI:

InChI=1/C20H23N4S/c1-4-23(5-2)18-10-6-15(7-11-18)12-16-8-9-17-13-21-20-24(19(16)17)22-14(3)25-20/h6-7,10-13H,4-5,8-9H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.643 kcal/mol

Physical Properties
Molecular Weight: 351.498 g/mol	logS: -4.73219	SlogP: 3.91819	Reactive groups: 0

Topological Properties
Globularity: 0.0315164	Sterimol/B1: 3.01617	Sterimol/B2: 3.21055	Sterimol/B3: 3.21476
Sterimol/B4: 7.73879	Sterimol/L: 16.4127

Surface and Volume Properties
Accessible surface: 621.745	Positive charged surface: 409.398	Negative charged surface: 212.346	Volume: 350.125
Hydrophobic surface: 523.745	Hydrophilic surface: 98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.