MMsINC Database Search


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MMsINC code: MMs01169813

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

o1nc(nc1C1CCN(CC1)C(=O)Nc1cc(ccc1)C)-c1ccccc1

InChI:

InChI=1/C21H22N4O2/c1-15-6-5-9-18(14-15)22-21(26)25-12-10-17(11-13-25)20-23-19(24-27-20)16-7-3-2-4-8-16/h2-9,14,17H,10-13H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3709 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -5.85128	SlogP: 4.45652	Reactive groups: 0

Topological Properties
Globularity: 0.0386518	Sterimol/B1: 2.24359	Sterimol/B2: 3.59709	Sterimol/B3: 3.71145
Sterimol/B4: 7.05635	Sterimol/L: 21.456

Surface and Volume Properties
Accessible surface: 656.288	Positive charged surface: 404.025	Negative charged surface: 252.263	Volume: 351.25
Hydrophobic surface: 576.449	Hydrophilic surface: 79.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.