MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00710324

Type: Neutral
Formula: C₁₈H₂₁N₂S+

SMILES:

S(C)c1ccc(cc1)C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N2S/c1-21-16-8-6-14(7-9-16)12-19-11-10-15-13-20-18-5-3-2-4-17(15)18/h2-9,13,19-20H,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4064 kcal/mol

Physical Properties
Molecular Weight: 297.446 g/mol	logS: -4.24166	SlogP: 3.46227	Reactive groups: 0

Topological Properties
Globularity: 0.0218495	Sterimol/B1: 3.11479	Sterimol/B2: 3.44443	Sterimol/B3: 4.6529
Sterimol/B4: 4.75099	Sterimol/L: 19.6517

Surface and Volume Properties
Accessible surface: 590.872	Positive charged surface: 361.894	Negative charged surface: 224.231	Volume: 312.25
Hydrophobic surface: 472.028	Hydrophilic surface: 118.844

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

Ions/Tautomers related molecules

MMs00710325
CHEMBRIDGE-ZINC02482195