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MMsINC code: MMs00920672

Type: Neutral
Formula: C₂₁H₂₆N₃S+

SMILES:

S(C)c1ccc(cc1)-c1[nH+]c2n(C=CC=C2C)c1NC1CCCCC1

InChI:

InChI=1/C21H25N3S/c1-15-7-6-14-24-20(15)23-19(16-10-12-18(25-2)13-11-16)21(24)22-17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7117 kcal/mol

Physical Properties
Molecular Weight: 352.526 g/mol	logS: -5.60372	SlogP: 5.3233	Reactive groups: 0

Topological Properties
Globularity: 0.104151	Sterimol/B1: 2.21843	Sterimol/B2: 3.37055	Sterimol/B3: 3.92523
Sterimol/B4: 11.8049	Sterimol/L: 15.2688

Surface and Volume Properties
Accessible surface: 641.004	Positive charged surface: 432.125	Negative charged surface: 208.879	Volume: 362.125
Hydrophobic surface: 554.615	Hydrophilic surface: 86.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00920673
CHEMDIV-ZINC03909907