MMsINC Database Search


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MMsINC code: MMs02357889

Type: Neutral
Formula: C₂₁H₃₀N₄S

SMILES:

S=C(Nc1ccc(NC(CC)C)cc1)Nc1ccc(NC(CC)C)cc1

InChI:

InChI=1/C21H30N4S/c1-5-15(3)22-17-7-11-19(12-8-17)24-21(26)25-20-13-9-18(10-14-20)23-16(4)6-2/h7-16,22-23H,5-6H2,1-4H3,(H2,24,25,26)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.967 kcal/mol

Physical Properties
Molecular Weight: 370.565 g/mol	logS: -5.77399	SlogP: 5.9163	Reactive groups: 0

Topological Properties
Globularity: 0.0350997	Sterimol/B1: 2.42144	Sterimol/B2: 4.29902	Sterimol/B3: 5.12904
Sterimol/B4: 5.43354	Sterimol/L: 21.761

Surface and Volume Properties
Accessible surface: 701.491	Positive charged surface: 463.902	Negative charged surface: 237.589	Volume: 387.375
Hydrophobic surface: 513.257	Hydrophilic surface: 188.234

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.