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MMsINC code: MMs01418435

Type: Neutral
Formula: C₂₀H₂₈N₃S+

SMILES:

S=C(N(Cc1ccccc1)CCC[NH+](C)C)NCc1ccccc1

InChI:

InChI=1/C20H27N3S/c1-22(2)14-9-15-23(17-19-12-7-4-8-13-19)20(24)21-16-18-10-5-3-6-11-18/h3-8,10-13H,9,14-17H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5644 kcal/mol

Physical Properties
Molecular Weight: 342.531 g/mol	logS: -4.56299	SlogP: 2.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0824737	Sterimol/B1: 2.66464	Sterimol/B2: 3.57842	Sterimol/B3: 4.46549
Sterimol/B4: 9.25035	Sterimol/L: 17.8851

Surface and Volume Properties
Accessible surface: 671.29	Positive charged surface: 456.881	Negative charged surface: 214.409	Volume: 370.75
Hydrophobic surface: 547.566	Hydrophilic surface: 123.724

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs01418436
ENAMINE-ZINC03398318