MMsINC Database Search


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MMsINC code: MMs03153878

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C25H25N3O2/c1-28-22(21-11-7-4-8-12-21)17-27-25(28)26-16-20-13-14-23(24(15-20)29-2)30-18-19-9-5-3-6-10-19/h3-15,17H,16,18H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.49 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -6.31305	SlogP: 6.1788	Reactive groups: 0

Topological Properties
Globularity: 0.0464669	Sterimol/B1: 3.30908	Sterimol/B2: 4.15337	Sterimol/B3: 4.74437
Sterimol/B4: 6.45956	Sterimol/L: 23.1766

Surface and Volume Properties
Accessible surface: 733.474	Positive charged surface: 493.841	Negative charged surface: 239.632	Volume: 402.5
Hydrophobic surface: 677.639	Hydrophilic surface: 55.835

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.