MMsINC Database Search


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MMsINC code: MMs00625695

Type: Neutral
Formula: C₁₈H₂₃N₄S+

SMILES:

S=C(NCCc1ccccc1)N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C18H22N4S/c23-18(20-11-9-16-6-2-1-3-7-16)22-14-12-21(13-15-22)17-8-4-5-10-19-17/h1-8,10H,9,11-15H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8218 kcal/mol

Physical Properties
Molecular Weight: 327.476 g/mol	logS: -3.68061	SlogP: 1.73987	Reactive groups: 0

Topological Properties
Globularity: 0.0340493	Sterimol/B1: 3.56099	Sterimol/B2: 3.89363	Sterimol/B3: 3.95609
Sterimol/B4: 5.17532	Sterimol/L: 20.2929

Surface and Volume Properties
Accessible surface: 619.731	Positive charged surface: 420.61	Negative charged surface: 199.121	Volume: 336
Hydrophobic surface: 494.639	Hydrophilic surface: 125.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00625696
CHEMBRIDGE-ZINC00468160