MMsINC Database Search


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MMsINC code: MMs02738673

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O(c1ccccc1)c1nc(nc(Oc2ccccc2)n1)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C24H22N4O2/c1-17(2)18-13-15-19(16-14-18)25-22-26-23(29-20-9-5-3-6-10-20)28-24(27-22)30-21-11-7-4-8-12-21/h3-17H,1-2H3,(H,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4063 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -8.94552	SlogP: 6.3232	Reactive groups: 0

Topological Properties
Globularity: 0.0382902	Sterimol/B1: 2.08437	Sterimol/B2: 4.54579	Sterimol/B3: 6.68843
Sterimol/B4: 8.6887	Sterimol/L: 17.3547

Surface and Volume Properties
Accessible surface: 711.474	Positive charged surface: 425.254	Negative charged surface: 286.22	Volume: 387.75
Hydrophobic surface: 611.217	Hydrophilic surface: 100.257

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.