MMsINC Database Search


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MMsINC code: MMs00123003

Type: Neutral
Formula: C₂₀H₂₄N₃S+

SMILES:

S\1C=C(N(CCC[NH+](C)C)/C/1=N\c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23N3S/c1-22(2)14-9-15-23-19(17-10-5-3-6-11-17)16-24-20(23)21-18-12-7-4-8-13-18/h3-8,10-13,16H,9,14-15H2,1-2H3/p+1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9068 kcal/mol

Physical Properties
Molecular Weight: 338.499 g/mol	logS: -4.35801	SlogP: 3.2561	Reactive groups: 0

Topological Properties
Globularity: 0.161333	Sterimol/B1: 2.19397	Sterimol/B2: 3.51134	Sterimol/B3: 4.86945
Sterimol/B4: 9.25086	Sterimol/L: 13.9888

Surface and Volume Properties
Accessible surface: 593.376	Positive charged surface: 392.378	Negative charged surface: 200.998	Volume: 357
Hydrophobic surface: 475.62	Hydrophilic surface: 117.756

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

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Ions/Tautomers related molecules

MMs00123004
ASINEX-ZINC00352773