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MMsINC code: MMs03106825

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O(C)c1ccccc1CNc1ncncc1-c1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C21H22N4O2/c1-25(2)21(26)16-10-8-15(9-11-16)18-13-22-14-24-20(18)23-12-17-6-4-5-7-19(17)27-3/h4-11,13-14H,12H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.567 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.68026	SlogP: 3.7325	Reactive groups: 0

Topological Properties
Globularity: 0.130087	Sterimol/B1: 3.19311	Sterimol/B2: 4.60721	Sterimol/B3: 5.2367
Sterimol/B4: 9.5451	Sterimol/L: 14.6088

Surface and Volume Properties
Accessible surface: 637.272	Positive charged surface: 472.511	Negative charged surface: 160.829	Volume: 357.125
Hydrophobic surface: 527.998	Hydrophilic surface: 109.274

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.