MMsINC Database Search


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MMsINC code: MMs00922316

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

O1CCOc2c1cc(Nc1n3C=CC=Nc3nc1-c1ccc(OC)cc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.398 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -5.68984	SlogP: 4.2601	Reactive groups: 0

Topological Properties
Globularity: 0.0643532	Sterimol/B1: 2.22884	Sterimol/B2: 3.61193	Sterimol/B3: 3.9
Sterimol/B4: 11.9805	Sterimol/L: 15.0013

Surface and Volume Properties
Accessible surface: 622.682	Positive charged surface: 437.027	Negative charged surface: 185.655	Volume: 350
Hydrophobic surface: 504.808	Hydrophilic surface: 117.874

Pharmacophoric Properties
Hydrogen bond donors: 1	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.