MMsINC Database Search


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MMsINC code: MMs00886239

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O=C(NCCc1nc2c(n1Cc1cc(ccc1C)C)cccc2)c1ccccc1

InChI:

InChI=1/C25H25N3O/c1-18-12-13-19(2)21(16-18)17-28-23-11-7-6-10-22(23)27-24(28)14-15-26-25(29)20-8-4-3-5-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.875 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -6.22165	SlogP: 4.94031	Reactive groups: 0

Topological Properties
Globularity: 0.0715899	Sterimol/B1: 2.26022	Sterimol/B2: 2.96569	Sterimol/B3: 4.57595
Sterimol/B4: 9.62857	Sterimol/L: 17.7682

Surface and Volume Properties
Accessible surface: 670.247	Positive charged surface: 385.765	Negative charged surface: 284.481	Volume: 391.875
Hydrophobic surface: 597.613	Hydrophilic surface: 72.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.