MMsINC Database Search


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MMsINC code: MMs01374857

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

S=C(N(Cc1ccccc1)c1ccccc1)NCCOC

InChI:

InChI=1/C17H20N2OS/c1-20-13-12-18-17(21)19(16-10-6-3-7-11-16)14-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0154 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -4.68632	SlogP: 3.4805	Reactive groups: 0

Topological Properties
Globularity: 0.131362	Sterimol/B1: 2.55373	Sterimol/B2: 3.79871	Sterimol/B3: 5.24466
Sterimol/B4: 7.46572	Sterimol/L: 14.9197

Surface and Volume Properties
Accessible surface: 557.208	Positive charged surface: 364.118	Negative charged surface: 193.09	Volume: 306
Hydrophobic surface: 491.99	Hydrophilic surface: 65.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.