MMsINC Database Search


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MMsINC code: MMs00791366

Type: Ionized
Formula: C₁₅H₂₄N₃OS+

SMILES:

S=C(Nc1cccc(C)c1C)N1CC[NH+](CC1)CCO

InChI:

InChI=1/C15H23N3OS/c1-12-4-3-5-14(13(12)2)16-15(20)18-8-6-17(7-9-18)10-11-19/h3-5,19H,6-11H2,1-2H3,(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0606 kcal/mol

Physical Properties
Molecular Weight: 294.443 g/mol	logS: -3.22997	SlogP: 0.19304	Reactive groups: 0

Topological Properties
Globularity: 0.0635238	Sterimol/B1: 2.35481	Sterimol/B2: 3.61196	Sterimol/B3: 3.66359
Sterimol/B4: 7.08016	Sterimol/L: 16.1242

Surface and Volume Properties
Accessible surface: 558.931	Positive charged surface: 395.672	Negative charged surface: 163.259	Volume: 302.875
Hydrophobic surface: 436.106	Hydrophilic surface: 122.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00791365
CHEMBRIDGE-ZINC04819351