MMsINC Database Search


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MMsINC code: MMs02105047

Type: Neutral
Formula: C₂₆H₂₇N₃O

SMILES:

O=C(NCc1c(C)c(n(Cc2ccccc2)c1-n1cccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C26H27N3O/c1-19-11-13-23(14-12-19)25(30)27-17-24-20(2)21(3)29(18-22-9-5-4-6-10-22)26(24)28-15-7-8-16-28/h4-16H,17-18H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5849 kcal/mol

Physical Properties
Molecular Weight: 397.522 g/mol	logS: -4.82417	SlogP: 5.71516	Reactive groups: 0

Topological Properties
Globularity: 0.0941097	Sterimol/B1: 2.53297	Sterimol/B2: 5.5725	Sterimol/B3: 5.88836
Sterimol/B4: 6.02801	Sterimol/L: 19.2908

Surface and Volume Properties
Accessible surface: 693.823	Positive charged surface: 395.647	Negative charged surface: 298.177	Volume: 413.375
Hydrophobic surface: 623.981	Hydrophilic surface: 69.842

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