MMsINC Database Search


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MMsINC code: MMs01837209

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

o1nc(nc1-c1ccccc1C(=O)NCCCOC(C)C)-c1ccccc1

InChI:

InChI=1/C21H23N3O3/c1-15(2)26-14-8-13-22-20(25)17-11-6-7-12-18(17)21-23-19(24-27-21)16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3248 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -7.18253	SlogP: 3.9485	Reactive groups: 0

Topological Properties
Globularity: 0.0195106	Sterimol/B1: 2.54693	Sterimol/B2: 3.8473	Sterimol/B3: 4.27114
Sterimol/B4: 10.2051	Sterimol/L: 20.0327

Surface and Volume Properties
Accessible surface: 699.744	Positive charged surface: 443.033	Negative charged surface: 256.711	Volume: 361.875
Hydrophobic surface: 568.794	Hydrophilic surface: 130.95

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: no related molecules available.