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MMsINC code: MMs00655143

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(C)c1ccccc1C(=O)Nc1cc2nc(n(c2cc1)C)CN1CCCC1

InChI:

InChI=1/C21H24N4O2/c1-24-18-10-9-15(22-21(26)16-7-3-4-8-19(16)27-2)13-17(18)23-20(24)14-25-11-5-6-12-25/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.876 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -3.97461	SlogP: 4.0556	Reactive groups: 0

Topological Properties
Globularity: 0.0284097	Sterimol/B1: 2.50647	Sterimol/B2: 3.77717	Sterimol/B3: 3.87971
Sterimol/B4: 7.39599	Sterimol/L: 20.0426

Surface and Volume Properties
Accessible surface: 650.648	Positive charged surface: 474.345	Negative charged surface: 176.303	Volume: 362.875
Hydrophobic surface: 578.862	Hydrophilic surface: 71.786

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

MMs00655144
CHEMBRIDGE-ZINC01056931