MMsINC Database Search


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MMsINC code: MMs02299688

Type: Neutral
Formula: C₂₅H₂₅N₅O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\N=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C25H25N5O/c1-29(2)19-13-9-17(10-14-19)23(18-11-15-20(16-12-18)30(3)4)27-28-24-21-7-5-6-8-22(21)26-25(24)31/h5-16H,1-4H3,(H,26,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.072 kcal/mol

Physical Properties
Molecular Weight: 411.509 g/mol	logS: -6.06415	SlogP: 4.0124	Reactive groups: 0

Topological Properties
Globularity: 0.0286488	Sterimol/B1: 3.0383	Sterimol/B2: 3.48441	Sterimol/B3: 4.55143
Sterimol/B4: 10.4906	Sterimol/L: 18.4032

Surface and Volume Properties
Accessible surface: 710.325	Positive charged surface: 521.345	Negative charged surface: 188.98	Volume: 413.75
Hydrophobic surface: 620.783	Hydrophilic surface: 89.542

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.