MMsINC Database Search


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MMsINC code: MMs01211544

Type: Neutral
Formula: C₂₁H₂₈N₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NC(C)C)c1nc(cc(n1)N1CCCC1)CC

InChI:

InChI=1/C21H28N4OS/c1-4-18-13-19(25-11-5-6-12-25)24-21(23-18)27-14-16-7-9-17(10-8-16)20(26)22-15(2)3/h7-10,13,15H,4-6,11-12,14H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0845 kcal/mol

Physical Properties
Molecular Weight: 384.548 g/mol	logS: -5.78554	SlogP: 4.33607	Reactive groups: 0

Topological Properties
Globularity: 0.0447332	Sterimol/B1: 2.55676	Sterimol/B2: 2.73566	Sterimol/B3: 5.45297
Sterimol/B4: 9.77928	Sterimol/L: 20.5423

Surface and Volume Properties
Accessible surface: 719.567	Positive charged surface: 490.155	Negative charged surface: 229.412	Volume: 387
Hydrophobic surface: 541.249	Hydrophilic surface: 178.318

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.