MMsINC Database Search


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MMsINC code: MMs01764823

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)c1cccnc1)c1cccc(C)c1C)C

InChI:

InChI=1/C25H23N3O2/c1-16-9-10-19-13-21(24(29)27-22(19)12-16)15-28(23-8-4-6-17(2)18(23)3)25(30)20-7-5-11-26-14-20/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)=135.377 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.73329	SlogP: 4.68936	Reactive groups: 0

Topological Properties
Globularity: 0.169752	Sterimol/B1: 3.19749	Sterimol/B2: 4.78098	Sterimol/B3: 5.61652
Sterimol/B4: 5.81438	Sterimol/L: 16.0603

Surface and Volume Properties
Accessible surface: 626.46	Positive charged surface: 403.547	Negative charged surface: 222.913	Volume: 391.625
Hydrophobic surface: 536.158	Hydrophilic surface: 90.302

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.