MMsINC Database Search


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MMsINC code: MMs00432832

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O(C)c1ccccc1\C=N\Nc1nc(cc(n1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H22N4O/c1-18-12-14-20(15-13-18)23-16-22(19-8-4-3-5-9-19)27-25(28-23)29-26-17-21-10-6-7-11-24(21)30-2/h3-17H,1-2H3,(H,27,28,29)/b26-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.936 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -7.82617	SlogP: 5.57362	Reactive groups: 0

Topological Properties
Globularity: 0.00283061	Sterimol/B1: 2.38784	Sterimol/B2: 2.51198	Sterimol/B3: 4.00279
Sterimol/B4: 9.64146	Sterimol/L: 19.7333

Surface and Volume Properties
Accessible surface: 680.321	Positive charged surface: 398.081	Negative charged surface: 271.619	Volume: 394.5
Hydrophobic surface: 594.505	Hydrophilic surface: 85.816

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.