MMsINC Database Search


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MMsINC code: MMs00360934

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

Oc1ccccc1-c1nc(cc(n1)N(\N=C(/C)\c1ccccc1)C)C

InChI:

InChI=1/C20H20N4O/c1-14-13-19(22-20(21-14)17-11-7-8-12-18(17)25)24(3)23-15(2)16-9-5-4-6-10-16/h4-13,25H,1-3H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.527 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.23987	SlogP: 4.01802	Reactive groups: 0

Topological Properties
Globularity: 0.0673198	Sterimol/B1: 2.3644	Sterimol/B2: 3.57306	Sterimol/B3: 3.75549
Sterimol/B4: 9.86836	Sterimol/L: 14.7949

Surface and Volume Properties
Accessible surface: 612.983	Positive charged surface: 380.455	Negative charged surface: 226.277	Volume: 334.25
Hydrophobic surface: 546.959	Hydrophilic surface: 66.024

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.