MMsINC Database Search


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MMsINC code: MMs00301679

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C24H19N3O/c1-17-7-12-22-23(13-17)27-24(26-22)20(15-25)14-18-8-10-21(11-9-18)28-16-19-5-3-2-4-6-19/h2-14H,16H2,1H3,(H,26,27)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6491 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -6.56284	SlogP: 5.7809	Reactive groups: 0

Topological Properties
Globularity: 0.0162272	Sterimol/B1: 3.34215	Sterimol/B2: 3.37807	Sterimol/B3: 4.2083
Sterimol/B4: 4.8554	Sterimol/L: 23.3562

Surface and Volume Properties
Accessible surface: 672.881	Positive charged surface: 376.037	Negative charged surface: 296.845	Volume: 367.875
Hydrophobic surface: 572.952	Hydrophilic surface: 99.929

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.