MMsINC Database Search


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MMsINC code: MMs00459197

Type: Neutral
Formula: C₂₅H₁₉N₃O

SMILES:

O=C1N2CCCc3c2c(-c2n(nc(c12)-c1ccccc1)-c1ccccc1)ccc3

InChI:

InChI=1/C25H19N3O/c29-25-21-22(17-9-3-1-4-10-17)26-28(19-13-5-2-6-14-19)24(21)20-15-7-11-18-12-8-16-27(25)23(18)20/h1-7,9-11,13-15H,8,12,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.693 kcal/mol

Physical Properties
Molecular Weight: 377.447 g/mol	logS: -6.93329	SlogP: 5.11267	Reactive groups: 0

Topological Properties
Globularity: 0.0594594	Sterimol/B1: 3.15224	Sterimol/B2: 3.44651	Sterimol/B3: 6.81731
Sterimol/B4: 7.27347	Sterimol/L: 15.0905

Surface and Volume Properties
Accessible surface: 615.359	Positive charged surface: 364.395	Negative charged surface: 250.964	Volume: 363.75
Hydrophobic surface: 573.669	Hydrophilic surface: 41.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.