MMsINC Database Search


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MMsINC code: MMs01003804

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

o1cccc1CNc1nc(nc2c1cccc2)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H18N4O3/c1-27-20(26)14-8-10-15(11-9-14)23-21-24-18-7-3-2-6-17(18)19(25-21)22-13-16-5-4-12-28-16/h2-12H,13H2,1H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4889 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -6.3654	SlogP: 4.6315	Reactive groups: 0

Topological Properties
Globularity: 0.0207676	Sterimol/B1: 3.16052	Sterimol/B2: 3.36558	Sterimol/B3: 3.61097
Sterimol/B4: 7.44707	Sterimol/L: 20.8152

Surface and Volume Properties
Accessible surface: 662.871	Positive charged surface: 403.524	Negative charged surface: 254.049	Volume: 352.125
Hydrophobic surface: 539.522	Hydrophilic surface: 123.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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.