MMsINC Database Search


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MMsINC code: MMs01559776

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1ccccc1C)Cn1c2c(nc1\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C24H21N3O/c1-18-9-5-6-12-20(18)26-24(28)17-27-22-14-8-7-13-21(22)25-23(27)16-15-19-10-3-2-4-11-19/h2-16H,17H2,1H3,(H,26,28)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8419 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -5.93459	SlogP: 5.42022	Reactive groups: 0

Topological Properties
Globularity: 0.117934	Sterimol/B1: 2.16875	Sterimol/B2: 4.35233	Sterimol/B3: 6.34315
Sterimol/B4: 9.99362	Sterimol/L: 16.0469

Surface and Volume Properties
Accessible surface: 669.971	Positive charged surface: 371.906	Negative charged surface: 298.066	Volume: 371.75
Hydrophobic surface: 628.393	Hydrophilic surface: 41.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.