MMsINC Database Search


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MMsINC code: MMs03057860

Type: Neutral
Formula: C₁₇H₂₂N₂OS

SMILES:

s1cccc1C(N1CCNCC1)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5347 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -3.12427	SlogP: 3.2369	Reactive groups: 0

Topological Properties
Globularity: 0.127667	Sterimol/B1: 3.40794	Sterimol/B2: 4.73933	Sterimol/B3: 5.09936
Sterimol/B4: 6.76089	Sterimol/L: 14.9125

Surface and Volume Properties
Accessible surface: 554.82	Positive charged surface: 392.878	Negative charged surface: 161.943	Volume: 306.5
Hydrophobic surface: 492.771	Hydrophilic surface: 62.049

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

MMs03057861
PUBCHEM-ZINC03725528