MMsINC Database Search


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MMsINC code: MMs01211283

Type: Neutral
Formula: C₂₁H₃₀N₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NC(C)C)c1nc(C)c(C)c(n1)N(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8089 kcal/mol

Physical Properties
Molecular Weight: 386.564 g/mol	logS: -5.84628	SlogP: 4.63654	Reactive groups: 0

Topological Properties
Globularity: 0.0516247	Sterimol/B1: 2.49279	Sterimol/B2: 4.54277	Sterimol/B3: 5.95016
Sterimol/B4: 5.96349	Sterimol/L: 20.5749

Surface and Volume Properties
Accessible surface: 722.506	Positive charged surface: 481.755	Negative charged surface: 240.751	Volume: 397.875
Hydrophobic surface: 539.699	Hydrophilic surface: 182.807

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.