MMsINC Database Search


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MMsINC code: MMs01770326

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

s1c2CCC(Cc2c2c1ncnc2Nc1ccc(OCC)cc1)C

InChI:

InChI=1/C19H21N3OS/c1-3-23-14-7-5-13(6-8-14)22-18-17-15-10-12(2)4-9-16(15)24-19(17)21-11-20-18/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1489 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -6.46587	SlogP: 4.95834	Reactive groups: 0

Topological Properties
Globularity: 0.0266362	Sterimol/B1: 2.89068	Sterimol/B2: 3.28123	Sterimol/B3: 4.20006
Sterimol/B4: 6.50385	Sterimol/L: 17.5004

Surface and Volume Properties
Accessible surface: 600.279	Positive charged surface: 402.515	Negative charged surface: 191.819	Volume: 324.625
Hydrophobic surface: 478.82	Hydrophilic surface: 121.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.