MMsINC Database Search


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MMsINC code: MMs02947068

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(Nc1c(cccc1C)CC)c1cc(nc2c1cc(cc2C)C)-c1ncccc1

InChI:

InChI=1/C26H25N3O/c1-5-19-10-8-9-17(3)24(19)29-26(30)21-15-23(22-11-6-7-12-27-22)28-25-18(4)13-16(2)14-20(21)25/h6-15H,5H2,1-4H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.942 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -6.5198	SlogP: 6.03673	Reactive groups: 0

Topological Properties
Globularity: 0.0894004	Sterimol/B1: 2.04975	Sterimol/B2: 5.55461	Sterimol/B3: 6.68823
Sterimol/B4: 9.24948	Sterimol/L: 15.9327

Surface and Volume Properties
Accessible surface: 681.332	Positive charged surface: 416.416	Negative charged surface: 259.725	Volume: 401.25
Hydrophobic surface: 615.94	Hydrophilic surface: 65.392

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.