MMsINC Database Search


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MMsINC code: MMs00363813

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O(C)c1cc(N(CC)CC)ccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H22N4O/c1-4-25(5-2)17-11-10-15(20(13-17)26-3)12-16(14-22)21-23-18-8-6-7-9-19(18)24-21/h6-13H,4-5H2,1-3H3,(H,23,24)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.092 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -4.90285	SlogP: 4.48188	Reactive groups: 0

Topological Properties
Globularity: 0.0266383	Sterimol/B1: 2.45719	Sterimol/B2: 2.68572	Sterimol/B3: 3.89178
Sterimol/B4: 8.51185	Sterimol/L: 18.3693

Surface and Volume Properties
Accessible surface: 633.968	Positive charged surface: 420.258	Negative charged surface: 213.71	Volume: 350
Hydrophobic surface: 483.229	Hydrophilic surface: 150.739

Pharmacophoric Properties
Hydrogen bond donors: 2	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.