MMsINC Database Search


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MMsINC code: MMs00224454

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C(=O)Nc1cc(N)ccc1C)-c1ccccc1

InChI:

InChI=1/C24H22N4O2/c1-16-8-11-18(25)14-22(16)26-24(29)21-15-28(19-6-4-3-5-7-19)27-23(21)17-9-12-20(30-2)13-10-17/h3-15H,25H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.888 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.83569	SlogP: 4.69082	Reactive groups: 0

Topological Properties
Globularity: 0.0326268	Sterimol/B1: 2.23568	Sterimol/B2: 2.28786	Sterimol/B3: 3.96743
Sterimol/B4: 12.4466	Sterimol/L: 17.1348

Surface and Volume Properties
Accessible surface: 689.469	Positive charged surface: 414.811	Negative charged surface: 274.659	Volume: 388.125
Hydrophobic surface: 573.644	Hydrophilic surface: 115.825

Pharmacophoric Properties
Hydrogen bond donors: 2	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.