MMsINC Database Search


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MMsINC code: MMs02654615

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

o1nc(nc1C1N(CCC1)C(=O)c1ccccc1C)-c1cc(ccc1)C

InChI:

InChI=1/C21H21N3O2/c1-14-7-5-9-16(13-14)19-22-20(26-23-19)18-11-6-12-24(18)21(25)17-10-4-3-8-15(17)2/h3-5,7-10,13,18H,6,11-12H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.569 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -6.49199	SlogP: 4.42624	Reactive groups: 0

Topological Properties
Globularity: 0.100908	Sterimol/B1: 2.56037	Sterimol/B2: 3.27915	Sterimol/B3: 5.69441
Sterimol/B4: 7.24648	Sterimol/L: 16.8677

Surface and Volume Properties
Accessible surface: 623.323	Positive charged surface: 376.948	Negative charged surface: 246.375	Volume: 340.5
Hydrophobic surface: 571.879	Hydrophilic surface: 51.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.