MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01132792

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)NCc2cccnc2)-c2ccccc2)cc1

InChI:

InChI=1/C23H20N4O2/c1-29-20-11-9-19(10-12-20)27-22(14-21(26-27)18-7-3-2-4-8-18)23(28)25-16-17-6-5-13-24-15-17/h2-15H,16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4701 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -4.79316	SlogP: 4.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0473929	Sterimol/B1: 2.31898	Sterimol/B2: 3.54098	Sterimol/B3: 3.65345
Sterimol/B4: 12.4335	Sterimol/L: 17.9942

Surface and Volume Properties
Accessible surface: 691.388	Positive charged surface: 442.924	Negative charged surface: 248.464	Volume: 374.125
Hydrophobic surface: 611.508	Hydrophilic surface: 79.88

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.