MMsINC Database Search


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MMsINC code: MMs01070969

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1c(nn(c1-n1cccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C24H24N4O2/c1-17-8-6-10-20(14-17)28-24(27-12-4-5-13-27)22(18(2)26-28)23(29)25-16-19-9-7-11-21(15-19)30-3/h4-15H,16H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.698 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -4.76286	SlogP: 4.48484	Reactive groups: 0

Topological Properties
Globularity: 0.132994	Sterimol/B1: 2.52119	Sterimol/B2: 2.62732	Sterimol/B3: 7.14657
Sterimol/B4: 8.78172	Sterimol/L: 18.4889

Surface and Volume Properties
Accessible surface: 706.255	Positive charged surface: 434.913	Negative charged surface: 271.343	Volume: 398.5
Hydrophobic surface: 625.521	Hydrophilic surface: 80.734

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.