MMsINC Database Search


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MMsINC code: MMs00993123

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

o1cccc1CNC(=O)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C24H26N4O2/c1-15-7-9-19(10-8-15)28-24-23(18(4)27-28)16(2)21(17(3)26-24)11-12-22(29)25-14-20-6-5-13-30-20/h5-10,13H,11-12,14H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.836 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -6.548	SlogP: 4.76255	Reactive groups: 0

Topological Properties
Globularity: 0.0681414	Sterimol/B1: 2.43754	Sterimol/B2: 3.78988	Sterimol/B3: 4.67835
Sterimol/B4: 9.00789	Sterimol/L: 21.0524

Surface and Volume Properties
Accessible surface: 734.933	Positive charged surface: 422.723	Negative charged surface: 305.959	Volume: 401.75
Hydrophobic surface: 651.035	Hydrophilic surface: 83.898

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.