MMsINC Database Search


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MMsINC code: MMs01158910

Type: Neutral
Formula: C₂₁H₃₀N₄OS

SMILES:

s1nc(nc1N1CCCC1C(=O)NCCCCCC)Cc1ccc(cc1)C

InChI:

InChI=1/C21H30N4OS/c1-3-4-5-6-13-22-20(26)18-8-7-14-25(18)21-23-19(24-27-21)15-17-11-9-16(2)10-12-17/h9-12,18H,3-8,13-15H2,1-2H3,(H,22,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.262 kcal/mol

Physical Properties
Molecular Weight: 386.564 g/mol	logS: -6.15876	SlogP: 4.10259	Reactive groups: 0

Topological Properties
Globularity: 0.0318003	Sterimol/B1: 3.07731	Sterimol/B2: 3.50429	Sterimol/B3: 4.60346
Sterimol/B4: 6.66085	Sterimol/L: 23.9721

Surface and Volume Properties
Accessible surface: 728.757	Positive charged surface: 544.84	Negative charged surface: 183.917	Volume: 391.125
Hydrophobic surface: 628.575	Hydrophilic surface: 100.182

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.