MMsINC Database Search


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MMsINC code: MMs01202278

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

o1cccc1CNC(=O)CCN(C1CC1)c1nc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C22H24N4O2/c27-20(23-14-17-4-3-13-28-17)11-12-26(16-9-10-16)22-18-5-1-2-6-19(18)24-21(25-22)15-7-8-15/h1-6,13,15-16H,7-12,14H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1729 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.79322	SlogP: 4.0419	Reactive groups: 0

Topological Properties
Globularity: 0.114669	Sterimol/B1: 2.46829	Sterimol/B2: 2.52767	Sterimol/B3: 6.78735
Sterimol/B4: 9.39046	Sterimol/L: 18.6086

Surface and Volume Properties
Accessible surface: 694.768	Positive charged surface: 432.232	Negative charged surface: 260.668	Volume: 375.625
Hydrophobic surface: 537.21	Hydrophilic surface: 157.558

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.