MMsINC Database Search


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MMsINC code: MMs00660532

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.684 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -9.30207	SlogP: 5.74802	Reactive groups: 0

Topological Properties
Globularity: 0.0208195	Sterimol/B1: 2.32312	Sterimol/B2: 3.26918	Sterimol/B3: 3.56226
Sterimol/B4: 10.5725	Sterimol/L: 19.8881

Surface and Volume Properties
Accessible surface: 677.885	Positive charged surface: 417.083	Negative charged surface: 260.802	Volume: 380.5
Hydrophobic surface: 537.522	Hydrophilic surface: 140.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.