MMsINC Database Search


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MMsINC code: MMs00645411

Type: Neutral
Formula: C₂₃H₂₁N₅O

SMILES:

O(C)c1ccc(-n2c3c(nc2)cc(NCc2nc4c(n2C)cccc4)cc3)cc1

InChI:

InChI=1/C23H21N5O/c1-27-21-6-4-3-5-19(21)26-23(27)14-24-16-7-12-22-20(13-16)25-15-28(22)17-8-10-18(29-2)11-9-17/h3-13,15,24H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.346 kcal/mol

Physical Properties
Molecular Weight: 383.455 g/mol	logS: -5.28272	SlogP: 5.1585	Reactive groups: 0

Topological Properties
Globularity: 0.0435444	Sterimol/B1: 2.19353	Sterimol/B2: 4.73906	Sterimol/B3: 4.88751
Sterimol/B4: 6.42841	Sterimol/L: 21.6916

Surface and Volume Properties
Accessible surface: 680.999	Positive charged surface: 448.476	Negative charged surface: 232.523	Volume: 376.75
Hydrophobic surface: 598.576	Hydrophilic surface: 82.423

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: 0

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Ions/Tautomers related molecules: no related molecules available.