MMsINC Database Search


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MMsINC code: MMs01058952

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)Cc2ccc(-n3c4ncccc4nc3C)cc2)cc1

InChI:

InChI=1/C23H22N4O2/c1-3-29-20-12-8-18(9-13-20)26-22(28)15-17-6-10-19(11-7-17)27-16(2)25-21-5-4-14-24-23(21)27/h4-14H,3,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.659 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.90271	SlogP: 4.30879	Reactive groups: 0

Topological Properties
Globularity: 0.0295067	Sterimol/B1: 2.93097	Sterimol/B2: 4.20213	Sterimol/B3: 4.50563
Sterimol/B4: 7.1587	Sterimol/L: 20.8074

Surface and Volume Properties
Accessible surface: 703.091	Positive charged surface: 464.915	Negative charged surface: 238.176	Volume: 378.25
Hydrophobic surface: 599.561	Hydrophilic surface: 103.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.