MMsINC Database Search


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MMsINC code: MMs01387954

Type: Neutral
Formula: C₂₃H₂₉N₅OS

SMILES:

S=C1N(C(C)C)C(=NN1CN1CCN(CC1)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C23H29N5OS/c1-18(2)28-22(19-9-11-21(29-3)12-10-19)24-27(23(28)30)17-25-13-15-26(16-14-25)20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.804 kcal/mol

Physical Properties
Molecular Weight: 423.585 g/mol	logS: -5.31683	SlogP: 3.4474	Reactive groups: 0

Topological Properties
Globularity: 0.0890481	Sterimol/B1: 2.67436	Sterimol/B2: 4.17757	Sterimol/B3: 4.31938
Sterimol/B4: 10.1628	Sterimol/L: 18.4225

Surface and Volume Properties
Accessible surface: 718.463	Positive charged surface: 482.597	Negative charged surface: 235.866	Volume: 419.375
Hydrophobic surface: 592.272	Hydrophilic surface: 126.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.