MMsINC Database Search


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MMsINC code: MMs00690876

Type: Neutral
Formula: C₂₃H₂₀N₄O₃

SMILES:

O(c1ccc(cc1)C(OC)=O)c1nc(nc(-n2nc(cc2C)C)c1)-c1ccccc1

InChI:

InChI=1/C23H20N4O3/c1-15-13-16(2)27(26-15)20-14-21(25-22(24-20)17-7-5-4-6-8-17)30-19-11-9-18(10-12-19)23(28)29-3/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.604 kcal/mol

Physical Properties
Molecular Weight: 400.438 g/mol	logS: -6.54105	SlogP: 4.52504	Reactive groups: 0

Topological Properties
Globularity: 0.0366611	Sterimol/B1: 2.46929	Sterimol/B2: 2.54436	Sterimol/B3: 4.57871
Sterimol/B4: 10.3526	Sterimol/L: 19.391

Surface and Volume Properties
Accessible surface: 700.979	Positive charged surface: 426.794	Negative charged surface: 268.411	Volume: 384.125
Hydrophobic surface: 611.53	Hydrophilic surface: 89.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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.