MMsINC Database Search


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MMsINC code: MMs03242927

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C(n1nnc2c1cccc2)C#CC(OC)(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C25H23N3O2/c1-3-30-24(28-23-17-11-10-16-22(23)26-27-28)18-19-25(29-2,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,24H,3H2,1-2H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.043 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.00793	SlogP: 4.96701	Reactive groups: 0

Topological Properties
Globularity: 0.200423	Sterimol/B1: 2.08728	Sterimol/B2: 4.87599	Sterimol/B3: 5.02939
Sterimol/B4: 11.2507	Sterimol/L: 14.653

Surface and Volume Properties
Accessible surface: 704.704	Positive charged surface: 422.196	Negative charged surface: 282.508	Volume: 400.125
Hydrophobic surface: 619.089	Hydrophilic surface: 85.615

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.