MMsINC Database Search


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MMsINC code: MMs01059697

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(Nc1ncc(cc1)C)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC

InChI:

InChI=1/C23H23N5O/c1-5-17-7-9-18(10-8-17)28-22-21(16(4)27-28)19(12-15(3)25-22)23(29)26-20-11-6-14(2)13-24-20/h6-13H,5H2,1-4H3,(H,24,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.109 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -6.16389	SlogP: 4.55543	Reactive groups: 0

Topological Properties
Globularity: 0.0204447	Sterimol/B1: 2.45059	Sterimol/B2: 3.69419	Sterimol/B3: 3.80455
Sterimol/B4: 7.19994	Sterimol/L: 21.7073

Surface and Volume Properties
Accessible surface: 697.502	Positive charged surface: 447.457	Negative charged surface: 244.57	Volume: 379.25
Hydrophobic surface: 617.643	Hydrophilic surface: 79.859

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.