MMsINC Database Search


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MMsINC code: MMs00885123

Type: Neutral
Formula: C₂₆H₂₃N₃O

SMILES:

OC(Cn1cnc(c1-c1ccccc1)-c1ccccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C26H23N3O/c30-23(17-28-16-15-20-9-7-8-14-24(20)28)18-29-19-27-25(21-10-3-1-4-11-21)26(29)22-12-5-2-6-13-22/h1-16,19,23,30H,17-18H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7467 kcal/mol

Physical Properties
Molecular Weight: 393.49 g/mol	logS: -6.44918	SlogP: 5.7657	Reactive groups: 0

Topological Properties
Globularity: 0.148457	Sterimol/B1: 2.97862	Sterimol/B2: 5.59358	Sterimol/B3: 5.74771
Sterimol/B4: 6.41516	Sterimol/L: 16.8921

Surface and Volume Properties
Accessible surface: 667.568	Positive charged surface: 406.74	Negative charged surface: 254.896	Volume: 398.375
Hydrophobic surface: 630.093	Hydrophilic surface: 37.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.