MMsINC Database Search


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MMsINC code: MMs03109846

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1ncnc(c1)-c1cc(ccc1)C#N

InChI:

InChI=1/C20H18N4O2/c1-25-17-7-6-16(19(9-17)26-2)12-22-20-10-18(23-13-24-20)15-5-3-4-14(8-15)11-21/h3-10,13H,12H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0012 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.01023	SlogP: 3.91098	Reactive groups: 0

Topological Properties
Globularity: 0.0855912	Sterimol/B1: 2.55614	Sterimol/B2: 3.54623	Sterimol/B3: 5.25068
Sterimol/B4: 6.17439	Sterimol/L: 20.7015

Surface and Volume Properties
Accessible surface: 638.815	Positive charged surface: 434.199	Negative charged surface: 199.75	Volume: 337.375
Hydrophobic surface: 454.71	Hydrophilic surface: 184.105

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.