MMsINC Database Search


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MMsINC code: MMs01005926

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C(C)c1ccc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.203 kcal/mol

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

Topological Properties
Globularity: 0.0538287	Sterimol/B1: 3.41399	Sterimol/B2: 4.2069	Sterimol/B3: 5.7261
Sterimol/B4: 6.26454	Sterimol/L: 20.1395

Surface and Volume Properties
Accessible surface: 671.553	Positive charged surface: 410.457	Negative charged surface: 261.096	Volume: 370
Hydrophobic surface: 558.083	Hydrophilic surface: 113.47

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.