MMsINC Database Search


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MMsINC code: MMs00788243

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O(c1cc(ccc1)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C)c1ccccc1

InChI:

InChI=1/C24H19N3O/c1-16-11-22-23(12-17(16)2)27-24(26-22)19(15-25)13-18-7-6-10-21(14-18)28-20-8-4-3-5-9-20/h3-14H,1-2H3,(H,26,27)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.639 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -7.00119	SlogP: 6.03622	Reactive groups: 0

Topological Properties
Globularity: 0.0566524	Sterimol/B1: 3.22165	Sterimol/B2: 4.28823	Sterimol/B3: 4.78094
Sterimol/B4: 5.70694	Sterimol/L: 19.5486

Surface and Volume Properties
Accessible surface: 660.929	Positive charged surface: 366.272	Negative charged surface: 294.657	Volume: 364.375
Hydrophobic surface: 571.528	Hydrophilic surface: 89.401

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: 1

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Ions/Tautomers related molecules: no related molecules available.