MMsINC Database Search


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MMsINC code: MMs00884873

Type: Neutral
Formula: C₁₉H₂₂N₂OS

SMILES:

S(Cc1[nH]c2c(n1)cccc2)CCCCOc1cc(ccc1)C

InChI:

InChI=1/C19H22N2OS/c1-15-7-6-8-16(13-15)22-11-4-5-12-23-14-19-20-17-9-2-3-10-18(17)21-19/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5704 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -5.32402	SlogP: 5.23012	Reactive groups: 0

Topological Properties
Globularity: 0.0218661	Sterimol/B1: 2.96135	Sterimol/B2: 3.90319	Sterimol/B3: 4.00426
Sterimol/B4: 5.31419	Sterimol/L: 22.6129

Surface and Volume Properties
Accessible surface: 659.192	Positive charged surface: 415.68	Negative charged surface: 243.513	Volume: 331.375
Hydrophobic surface: 566.343	Hydrophilic surface: 92.849

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.