MMsINC Database Search


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MMsINC code: MMs02947042

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(NC(C)c1cc(C)c(cc1)C)c1cc(nc2c1cc(cc2)C)-c1ccncc1

InChI:

InChI=1/C26H25N3O/c1-16-5-8-24-22(13-16)23(15-25(29-24)20-9-11-27-12-10-20)26(30)28-19(4)21-7-6-17(2)18(3)14-21/h5-15,19H,1-4H3,(H,28,30)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.112 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -6.77346	SlogP: 5.80856	Reactive groups: 0

Topological Properties
Globularity: 0.05806	Sterimol/B1: 1.969	Sterimol/B2: 2.98906	Sterimol/B3: 4.90198
Sterimol/B4: 12.2678	Sterimol/L: 16.6553

Surface and Volume Properties
Accessible surface: 709.131	Positive charged surface: 433.893	Negative charged surface: 264.336	Volume: 401.75
Hydrophobic surface: 630.386	Hydrophilic surface: 78.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.