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MMsINC code: MMs03848511

Type: Neutral
Formula: C₂₀H₂₆N₄O₂S

SMILES:

S=C(Nc1ccc(OC)cc1)N(Cc1cccnc1)CCN1CCOCC1

InChI:

InChI=1/C20H26N4O2S/c1-25-19-6-4-18(5-7-19)22-20(27)24(16-17-3-2-8-21-15-17)10-9-23-11-13-26-14-12-23/h2-8,15H,9-14,16H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.745 kcal/mol

Physical Properties
Molecular Weight: 386.52 g/mol	logS: -3.52529	SlogP: 2.8878	Reactive groups: 0

Topological Properties
Globularity: 0.0910135	Sterimol/B1: 2.25473	Sterimol/B2: 3.67704	Sterimol/B3: 4.06653
Sterimol/B4: 10.198	Sterimol/L: 17.6802

Surface and Volume Properties
Accessible surface: 656.317	Positive charged surface: 494.275	Negative charged surface: 162.042	Volume: 376.25
Hydrophobic surface: 565.909	Hydrophilic surface: 90.408

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

MMs03848512
PUBCHEM-ZINC06714985