MMsINC Database Search


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MMsINC code: MMs02464656

Type: Neutral
Formula: C₂₁H₂₅N₄S+

SMILES:

S(Cc1nc2c(cc1)cccc2)CCN\C(=[NH+]/Cc1ccccc1)\NC

InChI:

InChI=1/C21H24N4S/c1-22-21(24-15-17-7-3-2-4-8-17)23-13-14-26-16-19-12-11-18-9-5-6-10-20(18)25-19/h2-12H,13-16H2,1H3,(H2,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2625 kcal/mol

Physical Properties
Molecular Weight: 365.525 g/mol	logS: -4.94385	SlogP: 2.4466	Reactive groups: 0

Topological Properties
Globularity: 0.0445983	Sterimol/B1: 2.36135	Sterimol/B2: 3.39492	Sterimol/B3: 4.96127
Sterimol/B4: 5.82088	Sterimol/L: 21.8927

Surface and Volume Properties
Accessible surface: 701.112	Positive charged surface: 469.545	Negative charged surface: 226.703	Volume: 378.125
Hydrophobic surface: 597.727	Hydrophilic surface: 103.385

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02464657
NCID-ZINC05464230