MMsINC Database Search


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MMsINC code: MMs01008394

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(CC(C)C)c1ccc(cc1)C=1N=C(Nc2c(N=1)cc(OC)cc2)c1ccncc1

InChI:

InChI=1/C24H24N4O2/c1-16(2)15-30-19-6-4-17(5-7-19)23-27-22-14-20(29-3)8-9-21(22)26-24(28-23)18-10-12-25-13-11-18/h4-14,16H,15H2,1-3H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.561 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -5.45135	SlogP: 5.0756	Reactive groups: 0

Topological Properties
Globularity: 0.0277269	Sterimol/B1: 3.21394	Sterimol/B2: 3.60402	Sterimol/B3: 6.59991
Sterimol/B4: 6.76858	Sterimol/L: 19.5164

Surface and Volume Properties
Accessible surface: 707.104	Positive charged surface: 500.69	Negative charged surface: 206.414	Volume: 396.375
Hydrophobic surface: 600.07	Hydrophilic surface: 107.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.