MMsINC Database Search


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MMsINC code: MMs00587829

Type: Neutral
Formula: C₁₉H₂₁N₃S

SMILES:

s1c2CC(CCc2c2c1ncnc2N(Cc1ccccc1)C)C

InChI:

InChI=1/C19H21N3S/c1-13-8-9-15-16(10-13)23-19-17(15)18(20-12-21-19)22(2)11-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5299 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -6.16327	SlogP: 4.71884	Reactive groups: 0

Topological Properties
Globularity: 0.0915153	Sterimol/B1: 2.73326	Sterimol/B2: 3.46307	Sterimol/B3: 3.6077
Sterimol/B4: 9.37718	Sterimol/L: 14.0763

Surface and Volume Properties
Accessible surface: 553.787	Positive charged surface: 373.784	Negative charged surface: 176.561	Volume: 323
Hydrophobic surface: 463.856	Hydrophilic surface: 89.931

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.