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MMsINC code: MMs00721068

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O(CC(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cc1c(c2)cccc1)c1ccccc1

InChI:

InChI=1/C25H19N3O2/c29-24(16-30-21-11-2-1-3-12-21)26-20-10-6-9-19(13-20)25-27-22-14-17-7-4-5-8-18(17)15-23(22)28-25/h1-15H,16H2,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.339 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -8.41493	SlogP: 5.4006	Reactive groups: 0

Topological Properties
Globularity: 0.00884356	Sterimol/B1: 2.64219	Sterimol/B2: 2.98767	Sterimol/B3: 3.17003
Sterimol/B4: 9.96166	Sterimol/L: 20.8777

Surface and Volume Properties
Accessible surface: 693.245	Positive charged surface: 387.391	Negative charged surface: 296.318	Volume: 380.125
Hydrophobic surface: 604.042	Hydrophilic surface: 89.203

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.