MMsINC Database Search


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MMsINC code: MMs03792766

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O(Cc1ccccc1)c1ccccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C24H19N3O/c1-17-11-12-21-22(13-17)27-24(26-21)20(15-25)14-19-9-5-6-10-23(19)28-16-18-7-3-2-4-8-18/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)=104.589 kcal/mol

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

Topological Properties
Globularity: 0.0473086	Sterimol/B1: 3.65879	Sterimol/B2: 3.74152	Sterimol/B3: 5.91158
Sterimol/B4: 8.08589	Sterimol/L: 16.0133

Surface and Volume Properties
Accessible surface: 677.466	Positive charged surface: 380.089	Negative charged surface: 297.378	Volume: 366.5
Hydrophobic surface: 581.222	Hydrophilic surface: 96.244

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.