MMsINC Database Search


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MMsINC code: MMs01170266

Type: Neutral
Formula: C₂₁H₃₀N₄OS

SMILES:

s1nc(nc1N1CC(N(CC1)C(=O)CCCCC)C)Cc1ccc(cc1)C

InChI:

InChI=1/C21H30N4OS/c1-4-5-6-7-20(26)25-13-12-24(15-17(25)3)21-22-19(23-27-21)14-18-10-8-16(2)9-11-18/h8-11,17H,4-7,12-15H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.71 kcal/mol

Physical Properties
Molecular Weight: 386.564 g/mol	logS: -5.65659	SlogP: 4.05469	Reactive groups: 0

Topological Properties
Globularity: 0.0480498	Sterimol/B1: 2.12521	Sterimol/B2: 4.35644	Sterimol/B3: 4.49087
Sterimol/B4: 7.68128	Sterimol/L: 22.6259

Surface and Volume Properties
Accessible surface: 719.993	Positive charged surface: 543.903	Negative charged surface: 176.091	Volume: 389.625
Hydrophobic surface: 617.511	Hydrophilic surface: 102.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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.