MMsINC Database Search


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MMsINC code: MMs01816549

Type: Neutral
Formula: C₂₇H₂₆N₄

SMILES:

n1c2nc3c(nc2n(CCc2ccccc2)c1-c1ccc(cc1)C(C)(C)C)cccc3

InChI:

InChI=1/C27H26N4/c1-27(2,3)21-15-13-20(14-16-21)25-30-24-26(29-23-12-8-7-11-22(23)28-24)31(25)18-17-19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.117 kcal/mol

Physical Properties
Molecular Weight: 406.533 g/mol	logS: -10.0065	SlogP: 6.45307	Reactive groups: 0

Topological Properties
Globularity: 0.0297775	Sterimol/B1: 2.4485	Sterimol/B2: 4.73764	Sterimol/B3: 5.20606
Sterimol/B4: 8.65458	Sterimol/L: 18.1098

Surface and Volume Properties
Accessible surface: 695.216	Positive charged surface: 413.502	Negative charged surface: 281.714	Volume: 413.625
Hydrophobic surface: 582.929	Hydrophilic surface: 112.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.