MMsINC Database Search


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MMsINC code: MMs01968453

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(Cc1ccc(cc1)C)c1cc(O)c(cc1)-c1nc(ncc1-c1ccccc1)N

InChI:

InChI=1/C24H21N3O2/c1-16-7-9-17(10-8-16)15-29-19-11-12-20(22(28)13-19)23-21(14-26-24(25)27-23)18-5-3-2-4-6-18/h2-14,28H,15H2,1H3,(H2,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6842 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -7.36217	SlogP: 5.25222	Reactive groups: 0

Topological Properties
Globularity: 0.0469475	Sterimol/B1: 3.36604	Sterimol/B2: 3.53183	Sterimol/B3: 5.27573
Sterimol/B4: 6.70176	Sterimol/L: 18.8326

Surface and Volume Properties
Accessible surface: 670.761	Positive charged surface: 423.106	Negative charged surface: 242.931	Volume: 376.25
Hydrophobic surface: 519.261	Hydrophilic surface: 151.5

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.