MMsINC Database Search


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MMsINC code: MMs00204571

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O(C)c1ccc(cc1)C=1NN=C(c2cc(ccc2N=1)CC)c1cccnc1

InChI:

InChI=1/C22H20N4O/c1-3-15-6-11-20-19(13-15)21(17-5-4-12-23-14-17)25-26-22(24-20)16-7-9-18(27-2)10-8-16/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.358 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.65936	SlogP: 4.08647	Reactive groups: 0

Topological Properties
Globularity: 0.0658761	Sterimol/B1: 3.11583	Sterimol/B2: 3.15889	Sterimol/B3: 4.47948
Sterimol/B4: 8.58876	Sterimol/L: 18.0184

Surface and Volume Properties
Accessible surface: 629.971	Positive charged surface: 431.047	Negative charged surface: 198.924	Volume: 352
Hydrophobic surface: 535.28	Hydrophilic surface: 94.691

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.