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MMsINC code: MMs01160897

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S

SMILES:

s1c2n(Cc3ccccc3OC)c(cc2cc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C21H25N3O3S/c1-26-19-5-3-2-4-17(19)15-24-18(14-16-6-13-28-21(16)24)20(25)22-7-8-23-9-11-27-12-10-23/h2-6,13-14H,7-12,15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.466 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -4.29374	SlogP: 3.0881	Reactive groups: 0

Topological Properties
Globularity: 0.0644372	Sterimol/B1: 3.34142	Sterimol/B2: 3.35285	Sterimol/B3: 3.89339
Sterimol/B4: 7.68826	Sterimol/L: 17.2488

Surface and Volume Properties
Accessible surface: 635.872	Positive charged surface: 436.149	Negative charged surface: 193.578	Volume: 378.625
Hydrophobic surface: 566.854	Hydrophilic surface: 69.018

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01160898
COMGENEX-ZINC04782495