MMsINC Database Search


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MMsINC code: MMs00917922

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccc(OC)cc1

InChI:

InChI=1/C20H18N4O2/c1-25-16-7-3-14(4-8-16)19-20(24-12-11-21-13-18(24)23-19)22-15-5-9-17(26-2)10-6-15/h3-13,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.668 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.43149	SlogP: 4.1716	Reactive groups: 0

Topological Properties
Globularity: 0.105549	Sterimol/B1: 3.22758	Sterimol/B2: 3.42207	Sterimol/B3: 4.55701
Sterimol/B4: 9.29267	Sterimol/L: 14.7244

Surface and Volume Properties
Accessible surface: 603.75	Positive charged surface: 434.797	Negative charged surface: 168.952	Volume: 333.5
Hydrophobic surface: 511.898	Hydrophilic surface: 91.852

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.