MMsINC Database Search


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MMsINC code: MMs02986607

Type: Neutral
Formula: C₂₀H₂₇N₃OS

SMILES:

S=C(Nc1ccc(OC)cc1)N(C(C)c1ccncc1)CCC(C)C

InChI:

InChI=1/C20H27N3OS/c1-15(2)11-14-23(16(3)17-9-12-21-13-10-17)20(25)22-18-5-7-19(24-4)8-6-18/h5-10,12-13,15-16H,11,14H2,1-4H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.513 kcal/mol

Physical Properties
Molecular Weight: 357.522 g/mol	logS: -5.22255	SlogP: 4.9918	Reactive groups: 0

Topological Properties
Globularity: 0.083938	Sterimol/B1: 3.25746	Sterimol/B2: 3.79216	Sterimol/B3: 5.07261
Sterimol/B4: 8.26474	Sterimol/L: 17.603

Surface and Volume Properties
Accessible surface: 629.722	Positive charged surface: 430.335	Negative charged surface: 199.388	Volume: 365.125
Hydrophobic surface: 500.658	Hydrophilic surface: 129.064

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: no related molecules available.