MMsINC Database Search


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MMsINC code: MMs03772736

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

Oc1nc(nc2c1cccc2)CN(CC(=O)Nc1ccccc1C(C)C)C

InChI:

InChI=1/C21H24N4O2/c1-14(2)15-8-4-6-10-17(15)23-20(26)13-25(3)12-19-22-18-11-7-5-9-16(18)21(27)24-19/h4-11,14H,12-13H2,1-3H3,(H,23,26)(H,22,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.41 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.97434	SlogP: 3.7957	Reactive groups: 0

Topological Properties
Globularity: 0.0600835	Sterimol/B1: 2.32845	Sterimol/B2: 3.35432	Sterimol/B3: 5.58482
Sterimol/B4: 6.12435	Sterimol/L: 18.7743

Surface and Volume Properties
Accessible surface: 660.046	Positive charged surface: 436.349	Negative charged surface: 218.294	Volume: 359.875
Hydrophobic surface: 501.549	Hydrophilic surface: 158.497

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.