MMsINC Database Search


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MMsINC code: MMs01101960

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=N\NC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H20N4O2/c26-21(20-10-7-17-3-1-2-4-19(17)23-20)24-22-15-16-5-8-18(9-6-16)25-11-13-27-14-12-25/h1-10,15H,11-14H2,(H,24,26)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.566 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.4985	SlogP: 2.8353	Reactive groups: 0

Topological Properties
Globularity: 0.00730249	Sterimol/B1: 2.88331	Sterimol/B2: 3.10332	Sterimol/B3: 3.57242
Sterimol/B4: 5.39124	Sterimol/L: 21.452

Surface and Volume Properties
Accessible surface: 650.266	Positive charged surface: 417.583	Negative charged surface: 227.147	Volume: 347.625
Hydrophobic surface: 525.218	Hydrophilic surface: 125.048

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.