MMsINC Database Search


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MMsINC code: MMs03132700

Type: Neutral
Formula: C₂₅H₁₉N₃O

SMILES:

O(C)c1ccccc1Nc1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1

InChI:

InChI=1/C25H19N3O/c1-29-24-15-9-8-14-22(24)27-25-21(17-26)20(18-10-4-2-5-11-18)16-23(28-25)19-12-6-3-7-13-19/h2-16H,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.352 kcal/mol

Physical Properties
Molecular Weight: 377.447 g/mol	logS: -7.28119	SlogP: 6.03948	Reactive groups: 0

Topological Properties
Globularity: 0.0562646	Sterimol/B1: 2.20366	Sterimol/B2: 2.46234	Sterimol/B3: 4.57742
Sterimol/B4: 11.4916	Sterimol/L: 16.1594

Surface and Volume Properties
Accessible surface: 655.388	Positive charged surface: 370.241	Negative charged surface: 275.103	Volume: 377.125
Hydrophobic surface: 566.831	Hydrophilic surface: 88.557

Pharmacophoric Properties
Hydrogen bond donors: 1	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.