MMsINC Database Search


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MMsINC code: MMs01059695

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(NCc1ncccc1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC

InChI:

InChI=1/C23H23N5O/c1-4-17-8-10-19(11-9-17)28-22-21(16(3)27-28)20(13-15(2)26-22)23(29)25-14-18-7-5-6-12-24-18/h5-13H,4,14H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.069 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -5.78912	SlogP: 4.19111	Reactive groups: 0

Topological Properties
Globularity: 0.0389993	Sterimol/B1: 3.15416	Sterimol/B2: 4.77783	Sterimol/B3: 5.51694
Sterimol/B4: 5.59413	Sterimol/L: 21.4084

Surface and Volume Properties
Accessible surface: 703.455	Positive charged surface: 452.03	Negative charged surface: 246.202	Volume: 382.875
Hydrophobic surface: 619.132	Hydrophilic surface: 84.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.