MMsINC Database Search


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MMsINC code: MMs00723031

Type: Neutral
Formula: C₁₆H₂₆N₃S+

SMILES:

S=C(Nc1ccc(cc1)CCCC)N1CC[NH+](CC1)C

InChI:

InChI=1/C16H25N3S/c1-3-4-5-14-6-8-15(9-7-14)17-16(20)19-12-10-18(2)11-13-19/h6-9H,3-5,10-13H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6312 kcal/mol

Physical Properties
Molecular Weight: 292.471 g/mol	logS: -4.8177	SlogP: 1.55627	Reactive groups: 0

Topological Properties
Globularity: 0.0710523	Sterimol/B1: 2.44678	Sterimol/B2: 3.16943	Sterimol/B3: 3.8851
Sterimol/B4: 8.18769	Sterimol/L: 15.7469

Surface and Volume Properties
Accessible surface: 581.305	Positive charged surface: 435.516	Negative charged surface: 145.79	Volume: 313.125
Hydrophobic surface: 434.152	Hydrophilic surface: 147.153

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

MMs00723032
CHEMBRIDGE-ZINC02836768