MMsINC Database Search


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MMsINC code: MMs00979626

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

InChI=1/C25H24N4O2/c1-31-23-13-7-5-11-21(23)28-14-16-29(17-15-28)25-18-8-2-4-10-20(18)26-24(27-25)19-9-3-6-12-22(19)30/h2-13,30H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=223.254 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -6.61777	SlogP: 4.3376	Reactive groups: 0

Topological Properties
Globularity: 0.0329294	Sterimol/B1: 3.40975	Sterimol/B2: 3.46953	Sterimol/B3: 3.68591
Sterimol/B4: 10.2805	Sterimol/L: 17.755

Surface and Volume Properties
Accessible surface: 699.443	Positive charged surface: 467.983	Negative charged surface: 221.466	Volume: 402.875
Hydrophobic surface: 616.852	Hydrophilic surface: 82.591

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.