MMsINC Database Search


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MMsINC code: MMs00405746

Type: Neutral
Formula: C₁₉H₂₇N₂S+

SMILES:

S(CC[NH+]1CCCCC1)c1nc2cc(C)c(cc2cc1C)C

InChI:

InChI=1/C19H26N2S/c1-14-11-17-12-16(3)19(20-18(17)13-15(14)2)22-10-9-21-7-5-4-6-8-21/h11-13H,4-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0981 kcal/mol

Physical Properties
Molecular Weight: 315.505 g/mol	logS: -5.04204	SlogP: 3.32096	Reactive groups: 0

Topological Properties
Globularity: 0.0299468	Sterimol/B1: 3.21427	Sterimol/B2: 3.39687	Sterimol/B3: 3.59787
Sterimol/B4: 8.13112	Sterimol/L: 17.225

Surface and Volume Properties
Accessible surface: 612.335	Positive charged surface: 435.621	Negative charged surface: 171.535	Volume: 337.5
Hydrophobic surface: 546.247	Hydrophilic surface: 66.088

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00405747
ASINEX-ZINC04936996