MMsINC Database Search


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MMsINC code: MMs00312819

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(CC)c1ccc(cc1)C1=NNC(=Nc2c1cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C24H23N3O2/c1-3-28-19-13-9-17(10-14-19)23-21-7-5-6-8-22(21)25-24(27-26-23)18-11-15-20(16-12-18)29-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.555 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -6.63316	SlogP: 4.9179	Reactive groups: 0

Topological Properties
Globularity: 0.0621491	Sterimol/B1: 2.35755	Sterimol/B2: 2.53562	Sterimol/B3: 5.21763
Sterimol/B4: 9.63494	Sterimol/L: 20.9752

Surface and Volume Properties
Accessible surface: 705.885	Positive charged surface: 452.259	Negative charged surface: 253.627	Volume: 381.5
Hydrophobic surface: 598.047	Hydrophilic surface: 107.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.