MMsINC Database Search


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MMsINC code: MMs00164694

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cc(ccc1)C)Cc1cccnc1)cc(cc2)C

InChI:

InChI=1/C25H23N3O2/c1-17-5-3-7-20(11-17)25(30)28(15-19-6-4-10-26-14-19)16-22-13-21-12-18(2)8-9-23(21)27-24(22)29/h3-14H,15-16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.043 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.51686	SlogP: 4.64294	Reactive groups: 0

Topological Properties
Globularity: 0.124177	Sterimol/B1: 2.02026	Sterimol/B2: 3.24137	Sterimol/B3: 5.40773
Sterimol/B4: 11.8863	Sterimol/L: 16.0367

Surface and Volume Properties
Accessible surface: 665.795	Positive charged surface: 410.7	Negative charged surface: 255.094	Volume: 391.375
Hydrophobic surface: 563.796	Hydrophilic surface: 101.999

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.