MMsINC Database Search


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MMsINC code: MMs01226479

Type: Neutral
Formula: C₁₆H₁₉N₃OS

SMILES:

s1c2CCCCc2nc1NC(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H19N3OS/c1-19(2)12-9-7-11(8-10-12)15(20)18-16-17-13-5-3-4-6-14(13)21-16/h7-10H,3-6H2,1-2H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5082 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -3.68193	SlogP: 3.34014	Reactive groups: 0

Topological Properties
Globularity: 0.0106841	Sterimol/B1: 2.93025	Sterimol/B2: 2.97015	Sterimol/B3: 3.13339
Sterimol/B4: 4.8204	Sterimol/L: 18.3333

Surface and Volume Properties
Accessible surface: 548.745	Positive charged surface: 405.067	Negative charged surface: 143.678	Volume: 291.625
Hydrophobic surface: 482.011	Hydrophilic surface: 66.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.