MMsINC Database Search


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MMsINC code: MMs01005913

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C(C)c1cc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.195 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -5.55884	SlogP: 4.19437	Reactive groups: 0

Topological Properties
Globularity: 0.0775858	Sterimol/B1: 2.88443	Sterimol/B2: 4.57942	Sterimol/B3: 5.67041
Sterimol/B4: 7.56831	Sterimol/L: 18.8785

Surface and Volume Properties
Accessible surface: 680.725	Positive charged surface: 414.427	Negative charged surface: 266.299	Volume: 371.625
Hydrophobic surface: 565.737	Hydrophilic surface: 114.988

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.