MMsINC Database Search


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MMsINC code: MMs01151072

Type: Neutral
Formula: C₂₁H₂₃N₅OS

SMILES:

s1nc(nc1N1CCN(CC1)C(=O)Nc1ccccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C21H23N5OS/c1-16-7-9-17(10-8-16)15-19-23-21(28-24-19)26-13-11-25(12-14-26)20(27)22-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.151 kcal/mol

Physical Properties
Molecular Weight: 393.515 g/mol	logS: -5.23967	SlogP: 3.79139	Reactive groups: 0

Topological Properties
Globularity: 0.0504258	Sterimol/B1: 2.59495	Sterimol/B2: 2.77494	Sterimol/B3: 5.61958
Sterimol/B4: 6.342	Sterimol/L: 22.0794

Surface and Volume Properties
Accessible surface: 687.313	Positive charged surface: 475.087	Negative charged surface: 212.225	Volume: 375
Hydrophobic surface: 609.257	Hydrophilic surface: 78.056

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