MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01277570

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

Oc1ccccc1C(=O)c1cc2c(nc1N)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C21H18N4O2/c1-12-7-9-14(10-8-12)25-21-16(13(2)24-25)11-17(20(22)23-21)19(27)15-5-3-4-6-18(15)26/h3-11,26H,1-2H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.526 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.8947	SlogP: 3.55614	Reactive groups: 0

Topological Properties
Globularity: 0.0797936	Sterimol/B1: 2.49958	Sterimol/B2: 4.14771	Sterimol/B3: 4.36962
Sterimol/B4: 8.47462	Sterimol/L: 17.7965

Surface and Volume Properties
Accessible surface: 625.411	Positive charged surface: 364.569	Negative charged surface: 256.011	Volume: 342
Hydrophobic surface: 487.522	Hydrophilic surface: 137.889

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.