MMsINC Database Search


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MMsINC code: MMs01677400

Type: Neutral
Formula: C₂₀H₂₅N₃OS

SMILES:

s1c2CCC(Cc2cc1C(=O)N1CCN(CC1)c1ncccc1)CC

InChI:

InChI=1/C20H25N3OS/c1-2-15-6-7-17-16(13-15)14-18(25-17)20(24)23-11-9-22(10-12-23)19-5-3-4-8-21-19/h3-5,8,14-15H,2,6-7,9-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.631 kcal/mol

Physical Properties
Molecular Weight: 355.506 g/mol	logS: -4.27465	SlogP: 3.62034	Reactive groups: 0

Topological Properties
Globularity: 0.0911677	Sterimol/B1: 2.19034	Sterimol/B2: 2.7893	Sterimol/B3: 6.34412
Sterimol/B4: 6.83242	Sterimol/L: 17.6491

Surface and Volume Properties
Accessible surface: 617.041	Positive charged surface: 451.08	Negative charged surface: 165.96	Volume: 347.125
Hydrophobic surface: 540.688	Hydrophilic surface: 76.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.