MMsINC Database Search


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MMsINC code: MMs00892397

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

o1cccc1CNC(=O)c1cc2ncn(c2cc1)-c1ccccc1OCC

InChI:

InChI=1/C21H19N3O3/c1-2-26-20-8-4-3-7-19(20)24-14-23-17-12-15(9-10-18(17)24)21(25)22-13-16-6-5-11-27-16/h3-12,14H,2,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2533 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.56564	SlogP: 4.2136	Reactive groups: 0

Topological Properties
Globularity: 0.118059	Sterimol/B1: 2.36265	Sterimol/B2: 2.53473	Sterimol/B3: 6.84821
Sterimol/B4: 7.86403	Sterimol/L: 16.5969

Surface and Volume Properties
Accessible surface: 643.175	Positive charged surface: 377.35	Negative charged surface: 265.825	Volume: 349
Hydrophobic surface: 529.72	Hydrophilic surface: 113.455

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.