MMsINC Database Search


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MMsINC code: MMs02146576

Type: Neutral
Formula: C₁₇H₂₀N₃S+

SMILES:

S=C1NC[NH+](CN1)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19N3S/c21-17-18-12-20(13-19-17)16(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H2,18,19,21)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.1262 kcal/mol

Physical Properties
Molecular Weight: 298.434 g/mol	logS: -3.85158	SlogP: 1.34347	Reactive groups: 0

Topological Properties
Globularity: 0.230582	Sterimol/B1: 2.85123	Sterimol/B2: 3.53812	Sterimol/B3: 4.00488
Sterimol/B4: 8.55624	Sterimol/L: 14.4614

Surface and Volume Properties
Accessible surface: 538.319	Positive charged surface: 309.712	Negative charged surface: 228.607	Volume: 301.375
Hydrophobic surface: 398.292	Hydrophilic surface: 140.027

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

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

MMs02146577
MAYBRIDGE-ZINC00172160