MMsINC Database Search


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MMsINC code: MMs00803248

Type: Neutral
Formula: C₂₃H₂₁N₅O₂

SMILES:

O(C)c1cc(ccc1OC)/C(=N\Nc1nc(nc2c1cccc2)-c1cccnc1)/C

InChI:

InChI=1/C23H21N5O2/c1-15(16-10-11-20(29-2)21(13-16)30-3)27-28-23-18-8-4-5-9-19(18)25-22(26-23)17-7-6-12-24-14-17/h4-14H,1-3H3,(H,25,26,28)/b27-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.964 kcal/mol

Physical Properties
Molecular Weight: 399.454 g/mol	logS: -5.90215	SlogP: 4.5451	Reactive groups: 0

Topological Properties
Globularity: 0.00539061	Sterimol/B1: 2.37911	Sterimol/B2: 2.51214	Sterimol/B3: 2.84509
Sterimol/B4: 11.1141	Sterimol/L: 18.265

Surface and Volume Properties
Accessible surface: 663.44	Positive charged surface: 445.544	Negative charged surface: 206.986	Volume: 387.125
Hydrophobic surface: 575.26	Hydrophilic surface: 88.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.