MMsINC Database Search


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MMsINC code: MMs01194680

Type: Neutral
Formula: C₁₉H₂₅N₃O₂S

SMILES:

s1cccc1C(=O)N(Cc1cc(N)ccc1N(C)C)CC1OCCC1

InChI:

InChI=1/C19H25N3O2S/c1-21(2)17-8-7-15(20)11-14(17)12-22(13-16-5-3-9-24-16)19(23)18-6-4-10-25-18/h4,6-8,10-11,16H,3,5,9,12-13,20H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=222.346 kcal/mol

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -3.3429	SlogP: 3.4841	Reactive groups: 0

Topological Properties
Globularity: 0.139876	Sterimol/B1: 2.25754	Sterimol/B2: 4.2675	Sterimol/B3: 5.58691
Sterimol/B4: 7.46679	Sterimol/L: 13.5236

Surface and Volume Properties
Accessible surface: 580.169	Positive charged surface: 436.873	Negative charged surface: 143.296	Volume: 346.75
Hydrophobic surface: 496.625	Hydrophilic surface: 83.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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.