MMsINC Database Search


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MMsINC code: MMs02887388

Type: Neutral
Formula: C₂₃H₂₁N₅O₂

SMILES:

O(CC(=O)N\N=C\c1cc(n(c1C)-c1cccnc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C23H21N5O2/c1-16-12-19(17(2)28(16)20-8-5-10-24-14-20)13-26-27-22(29)15-30-21-9-3-6-18-7-4-11-25-23(18)21/h3-14H,15H2,1-2H3,(H,27,29)/b26-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.975 kcal/mol

Physical Properties
Molecular Weight: 399.454 g/mol	logS: -3.73324	SlogP: 3.56644	Reactive groups: 0

Topological Properties
Globularity: 0.0119024	Sterimol/B1: 2.99907	Sterimol/B2: 3.41249	Sterimol/B3: 3.42155
Sterimol/B4: 7.46154	Sterimol/L: 20.487

Surface and Volume Properties
Accessible surface: 704.769	Positive charged surface: 462.7	Negative charged surface: 236.533	Volume: 385.375
Hydrophobic surface: 577.74	Hydrophilic surface: 127.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.