MMsINC Database Search


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MMsINC code: MMs00998464

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)Nc1ccccc1C)CCCCC2

InChI:

InChI=1/C21H21N3O2/c1-14-7-4-5-8-17(14)23-20(25)15-10-11-16-18(13-15)22-19-9-3-2-6-12-24(19)21(16)26/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5296 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.85199	SlogP: 4.30712	Reactive groups: 0

Topological Properties
Globularity: 0.020537	Sterimol/B1: 2.56995	Sterimol/B2: 2.81941	Sterimol/B3: 3.53705
Sterimol/B4: 6.69912	Sterimol/L: 18.5177

Surface and Volume Properties
Accessible surface: 597.907	Positive charged surface: 376.009	Negative charged surface: 221.899	Volume: 336.875
Hydrophobic surface: 520.464	Hydrophilic surface: 77.443

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.