MMsINC Database Search


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MMsINC code: MMs03058656

Type: Neutral
Formula: C₁₇H₂₂N₂OS

SMILES:

s1c(ccc1C)C(N1CCNCC1)c1ccccc1OC

InChI:

InChI=1/C17H22N2OS/c1-13-7-8-16(21-13)17(19-11-9-18-10-12-19)14-5-3-4-6-15(14)20-2/h3-8,17-18H,9-12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.901 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -3.11045	SlogP: 3.15522	Reactive groups: 0

Topological Properties
Globularity: 0.288505	Sterimol/B1: 2.27767	Sterimol/B2: 3.54578	Sterimol/B3: 5.54643
Sterimol/B4: 10.1329	Sterimol/L: 12.2922

Surface and Volume Properties
Accessible surface: 541.935	Positive charged surface: 403.65	Negative charged surface: 138.285	Volume: 301.5
Hydrophobic surface: 509.082	Hydrophilic surface: 32.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs03058657
PUBCHEM-ZINC03726601