MMsINC Database Search


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MMsINC code: MMs01125514

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

o1cccc1-c1nn(c(c1)C(=O)N1CCN(CC1)c1ccccc1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.888 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -5.72554	SlogP: 4.40312	Reactive groups: 0

Topological Properties
Globularity: 0.0877051	Sterimol/B1: 2.94192	Sterimol/B2: 5.88222	Sterimol/B3: 6.26871
Sterimol/B4: 8.54436	Sterimol/L: 16.5855

Surface and Volume Properties
Accessible surface: 702.452	Positive charged surface: 415.618	Negative charged surface: 286.834	Volume: 405.875
Hydrophobic surface: 641.639	Hydrophilic surface: 60.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.