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MMsINC code: MMs00921135

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3N2CCCc3c2cccc3)cc1

InChI:

InChI=1/C21H19N5O/c1-27-17-10-8-16(9-11-17)26-21-18(13-24-26)20(22-14-23-21)25-12-4-6-15-5-2-3-7-19(15)25/h2-3,5,7-11,13-14H,4,6,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.604 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -5.55138	SlogP: 3.90837	Reactive groups: 0

Topological Properties
Globularity: 0.0740026	Sterimol/B1: 3.41569	Sterimol/B2: 4.47792	Sterimol/B3: 5.05947
Sterimol/B4: 5.34979	Sterimol/L: 18.288

Surface and Volume Properties
Accessible surface: 604.996	Positive charged surface: 417.592	Negative charged surface: 185.466	Volume: 343.875
Hydrophobic surface: 526.005	Hydrophilic surface: 78.991

Pharmacophoric Properties
Hydrogen bond donors: 0	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.