MMsINC Database Search


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MMsINC code: MMs03479428

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O(CC#C)c1ccc(cc1)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C20H15N3O/c1-3-10-24-17-7-5-15(6-8-17)12-16(13-21)20-22-18-9-4-14(2)11-19(18)23-20/h1,4-9,11-12H,10H2,2H3,(H,22,23)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5105 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -5.71359	SlogP: 3.94751	Reactive groups: 0

Topological Properties
Globularity: 0.0103452	Sterimol/B1: 2.67501	Sterimol/B2: 2.94314	Sterimol/B3: 4.29374
Sterimol/B4: 4.71237	Sterimol/L: 21.7569

Surface and Volume Properties
Accessible surface: 607.94	Positive charged surface: 311.859	Negative charged surface: 296.081	Volume: 316.5
Hydrophobic surface: 480.204	Hydrophilic surface: 127.736

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

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Ions/Tautomers related molecules: no related molecules available.