MMsINC Database Search


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MMsINC code: MMs00892529

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(C)c1ccccc1-n1c2c(nc1C)cc(cc2)C(=O)NCc1cccnc1

InChI:

InChI=1/C22H20N4O2/c1-15-25-18-12-17(22(27)24-14-16-6-5-11-23-13-16)9-10-19(18)26(15)20-7-3-4-8-21(20)28-2/h3-13H,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.066 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.22101	SlogP: 3.93392	Reactive groups: 0

Topological Properties
Globularity: 0.0915938	Sterimol/B1: 2.43991	Sterimol/B2: 4.46807	Sterimol/B3: 5.42481
Sterimol/B4: 7.38879	Sterimol/L: 16.7595

Surface and Volume Properties
Accessible surface: 665.174	Positive charged surface: 441.631	Negative charged surface: 223.543	Volume: 364.5
Hydrophobic surface: 575.216	Hydrophilic surface: 89.958

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.