MMsINC Database Search


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MMsINC code: MMs03424255

Type: Neutral
Formula: C₁₇H₂₁N₃OS

SMILES:

S=C(N(Cc1ccc(OC)cc1)Cc1ncccc1)NCC

InChI:

InChI=1/C17H21N3OS/c1-3-18-17(22)20(13-15-6-4-5-11-19-15)12-14-7-9-16(21-2)10-8-14/h4-11H,3,12-13H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1435 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -3.76009	SlogP: 3.5196	Reactive groups: 0

Topological Properties
Globularity: 0.0691928	Sterimol/B1: 2.4852	Sterimol/B2: 2.52828	Sterimol/B3: 5.08043
Sterimol/B4: 9.64303	Sterimol/L: 16.3372

Surface and Volume Properties
Accessible surface: 565.412	Positive charged surface: 388.245	Negative charged surface: 177.167	Volume: 316.875
Hydrophobic surface: 469.614	Hydrophilic surface: 95.798

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

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Ions/Tautomers related molecules: no related molecules available.