MMsINC Database Search


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MMsINC code: MMs02907442

Type: Neutral
Formula: C₂₁H₂₅N₃S

SMILES:

s1cc(c2c1ncnc2N1CCC(CC1)C)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H25N3S/c1-14(2)16-4-6-17(7-5-16)18-12-25-21-19(18)20(22-13-23-21)24-10-8-15(3)9-11-24/h4-7,12-15H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.267 kcal/mol

Physical Properties
Molecular Weight: 351.518 g/mol	logS: -7.99145	SlogP: 5.718	Reactive groups: 0

Topological Properties
Globularity: 0.1471	Sterimol/B1: 2.15013	Sterimol/B2: 3.53896	Sterimol/B3: 3.81174
Sterimol/B4: 9.15736	Sterimol/L: 14.3155

Surface and Volume Properties
Accessible surface: 558.438	Positive charged surface: 370.716	Negative charged surface: 184.128	Volume: 354.5
Hydrophobic surface: 433.86	Hydrophilic surface: 124.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.