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MMsINC code: MMs00661577

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O1CCN(CC1)C(=O)c1cn(nc1-c1cc(OC)ccc1)-c1ccccc1

InChI:

InChI=1/C21H21N3O3/c1-26-18-9-5-6-16(14-18)20-19(21(25)23-10-12-27-13-11-23)15-24(22-20)17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.838 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.31597	SlogP: 3.0203	Reactive groups: 0

Topological Properties
Globularity: 0.0578601	Sterimol/B1: 3.52899	Sterimol/B2: 3.53119	Sterimol/B3: 3.62017
Sterimol/B4: 10.5537	Sterimol/L: 15.7496

Surface and Volume Properties
Accessible surface: 624.914	Positive charged surface: 415.251	Negative charged surface: 209.662	Volume: 350.75
Hydrophobic surface: 553.474	Hydrophilic surface: 71.44

Pharmacophoric Properties
Hydrogen bond donors: 0	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.