MMsINC Database Search


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MMsINC code: MMs01121750

Type: Neutral
Formula: C₁₉H₂₄N₃S+

SMILES:

s1ccc(C)c1-c1[nH+]c2n(C=C(C=C2)C)c1NC1CCCCC1

InChI:

InChI=1/C19H23N3S/c1-13-8-9-16-21-17(18-14(2)10-11-23-18)19(22(16)12-13)20-15-6-4-3-5-7-15/h8-12,15,20H,3-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5766 kcal/mol

Physical Properties
Molecular Weight: 326.488 g/mol	logS: -4.36534	SlogP: 4.97132	Reactive groups: 0

Topological Properties
Globularity: 0.120553	Sterimol/B1: 2.58244	Sterimol/B2: 3.83918	Sterimol/B3: 3.99261
Sterimol/B4: 9.42844	Sterimol/L: 13.5082

Surface and Volume Properties
Accessible surface: 586.28	Positive charged surface: 391.663	Negative charged surface: 194.617	Volume: 330.75
Hydrophobic surface: 542.161	Hydrophilic surface: 44.119

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01121751
COMGENEX-ZINC00320070