MMsINC Database Search


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MMsINC code: MMs02985615

Type: Neutral
Formula: C₁₉H₂₅N₃O₂S

SMILES:

S=C(Nc1ccccc1OCC)N(C(C)c1ncccc1)CCOC

InChI:

InChI=1/C19H25N3O2S/c1-4-24-18-11-6-5-10-17(18)21-19(25)22(13-14-23-3)15(2)16-9-7-8-12-20-16/h5-12,15H,4,13-14H2,1-3H3,(H,21,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.458 kcal/mol

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -4.2859	SlogP: 3.9822	Reactive groups: 0

Topological Properties
Globularity: 0.107263	Sterimol/B1: 3.72852	Sterimol/B2: 4.00183	Sterimol/B3: 4.80886
Sterimol/B4: 8.51019	Sterimol/L: 15.3382

Surface and Volume Properties
Accessible surface: 628.44	Positive charged surface: 435.631	Negative charged surface: 192.809	Volume: 357
Hydrophobic surface: 538.419	Hydrophilic surface: 90.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.