MMsINC Database Search


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MMsINC code: MMs00312868

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(CCC)c1ccc(cc1)C1=NNC(=Nc2c1cc(OCC)cc2)c1ccncc1

InChI:

InChI=1/C24H24N4O2/c1-3-15-30-19-7-5-17(6-8-19)23-21-16-20(29-4-2)9-10-22(21)26-24(28-27-23)18-11-13-25-14-12-18/h5-14,16H,3-4,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.913 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -5.57679	SlogP: 4.703	Reactive groups: 0

Topological Properties
Globularity: 0.0748729	Sterimol/B1: 2.98359	Sterimol/B2: 4.10253	Sterimol/B3: 5.17919
Sterimol/B4: 10.4568	Sterimol/L: 18.9032

Surface and Volume Properties
Accessible surface: 732.674	Positive charged surface: 510.753	Negative charged surface: 221.921	Volume: 396
Hydrophobic surface: 609.023	Hydrophilic surface: 123.651

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.