MMsINC Database Search


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MMsINC code: MMs01173397

Type: Neutral
Formula: C₂₁H₂₉N₃O₃S

SMILES:

s1ccc(C)c1CN(Cc1ccccc1)C(=O)CN(CCOC)C(=O)NCC

InChI:

InChI=1/C21H29N3O3S/c1-4-22-21(26)23(11-12-27-3)16-20(25)24(14-18-8-6-5-7-9-18)15-19-17(2)10-13-28-19/h5-10,13H,4,11-12,14-16H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6388 kcal/mol

Physical Properties
Molecular Weight: 403.547 g/mol	logS: -3.53771	SlogP: 3.79602	Reactive groups: 0

Topological Properties
Globularity: 0.253158	Sterimol/B1: 2.73852	Sterimol/B2: 3.5262	Sterimol/B3: 7.02448
Sterimol/B4: 9.01259	Sterimol/L: 13.8468

Surface and Volume Properties
Accessible surface: 680.41	Positive charged surface: 473.544	Negative charged surface: 206.866	Volume: 401
Hydrophobic surface: 600.882	Hydrophilic surface: 79.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.