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MMsINC code: MMs03098121

Type: Neutral
Formula: C₂₁H₂₈N₄O₂S

SMILES:

S=C(Nc1ccc(OC)cc1)N(Cc1ncccc1)CCCN1CCOCC1

InChI:

InChI=1/C21H28N4O2S/c1-26-20-8-6-18(7-9-20)23-21(28)25(17-19-5-2-3-10-22-19)12-4-11-24-13-15-27-16-14-24/h2-3,5-10H,4,11-17H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.87 kcal/mol

Physical Properties
Molecular Weight: 400.547 g/mol	logS: -3.87998	SlogP: 3.2779	Reactive groups: 0

Topological Properties
Globularity: 0.0752861	Sterimol/B1: 2.16869	Sterimol/B2: 3.89937	Sterimol/B3: 4.21756
Sterimol/B4: 11.3597	Sterimol/L: 18.407

Surface and Volume Properties
Accessible surface: 705.615	Positive charged surface: 530.154	Negative charged surface: 175.461	Volume: 393.5
Hydrophobic surface: 621.181	Hydrophilic surface: 84.434

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

MMs03098122
PUBCHEM-ZINC04193670