MMsINC Database Search


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MMsINC code: MMs01765687

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ncccc1)c1cc(C)c(cc1)C)cc(cc2)C

InChI:

InChI=1/C25H23N3O2/c1-16-7-10-22-19(12-16)14-20(24(29)27-22)15-28(21-9-8-17(2)18(3)13-21)25(30)23-6-4-5-11-26-23/h4-14H,15H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.619 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.19966	SlogP: 4.68936	Reactive groups: 0

Topological Properties
Globularity: 0.114083	Sterimol/B1: 3.62479	Sterimol/B2: 4.73638	Sterimol/B3: 5.6266
Sterimol/B4: 6.25932	Sterimol/L: 17.1393

Surface and Volume Properties
Accessible surface: 656.388	Positive charged surface: 418.919	Negative charged surface: 237.469	Volume: 393
Hydrophobic surface: 574.521	Hydrophilic surface: 81.867

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.