MMsINC Database Search


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MMsINC code: MMs02825145

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C21H22N2O2/c1-15(2)13-16-7-9-17(10-8-16)20(24)11-12-23-14-22-19-6-4-3-5-18(19)21(23)25/h3-10,14-15H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4104 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.98249	SlogP: 4.27367	Reactive groups: 0

Topological Properties
Globularity: 0.0500054	Sterimol/B1: 2.30661	Sterimol/B2: 3.28128	Sterimol/B3: 4.83952
Sterimol/B4: 6.69125	Sterimol/L: 19.3565

Surface and Volume Properties
Accessible surface: 612.278	Positive charged surface: 386.06	Negative charged surface: 226.219	Volume: 339.375
Hydrophobic surface: 475.88	Hydrophilic surface: 136.398

Pharmacophoric Properties
Hydrogen bond donors: 0	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.