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MMsINC code: MMs03647857

Type: Neutral
Formula: C₂₁H₂₈N₄O₂S

SMILES:

S=C(Nc1cc(ccc1OC)C)N(Cc1cccnc1)CCN1CCOCC1

InChI:

InChI=1/C21H28N4O2S/c1-17-5-6-20(26-2)19(14-17)23-21(28)25(16-18-4-3-7-22-15-18)9-8-24-10-12-27-13-11-24/h3-7,14-15H,8-13,16H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.009 kcal/mol

Physical Properties
Molecular Weight: 400.547 g/mol	logS: -3.99921	SlogP: 3.19622	Reactive groups: 0

Topological Properties
Globularity: 0.210578	Sterimol/B1: 2.08299	Sterimol/B2: 2.4307	Sterimol/B3: 8.86763
Sterimol/B4: 9.49574	Sterimol/L: 15.5872

Surface and Volume Properties
Accessible surface: 683.078	Positive charged surface: 518.654	Negative charged surface: 164.424	Volume: 395.125
Hydrophobic surface: 602.498	Hydrophilic surface: 80.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03647858
PUBCHEM-ZINC06266581