MMsINC Database Search


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MMsINC code: MMs00545056

Type: Neutral
Formula: C₂₃H₁₅N₃O

SMILES:

o1c2c(cc(cc2)\C=C(\C#N)/c2[nH]c3c(n2)cc(cc3)C)c2c1cccc2

InChI:

InChI=1/C23H15N3O/c1-14-6-8-19-20(10-14)26-23(25-19)16(13-24)11-15-7-9-22-18(12-15)17-4-2-3-5-21(17)27-22/h2-12H,1H3,(H,25,26)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3066 kcal/mol

Physical Properties
Molecular Weight: 349.393 g/mol	logS: -8.03657	SlogP: 5.8349	Reactive groups: 0

Topological Properties
Globularity: 0.0150762	Sterimol/B1: 2.53307	Sterimol/B2: 4.23701	Sterimol/B3: 4.88054
Sterimol/B4: 5.3128	Sterimol/L: 19.8568

Surface and Volume Properties
Accessible surface: 605.833	Positive charged surface: 329.965	Negative charged surface: 266.122	Volume: 337.625
Hydrophobic surface: 508.105	Hydrophilic surface: 97.728

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.