MMsINC Database Search


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MMsINC code: MMs00952870

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

O=C1N(c2ccccc2)C(=O)Nc2c1ccc(c2)C(=O)NCc1ncccc1

InChI:

InChI=1/C21H16N4O3/c26-19(23-13-15-6-4-5-11-22-15)14-9-10-17-18(12-14)24-21(28)25(20(17)27)16-7-2-1-3-8-16/h1-12H,13H2,(H,23,26)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0807 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -4.46458	SlogP: 3.4703	Reactive groups: 0

Topological Properties
Globularity: 0.0367194	Sterimol/B1: 2.8848	Sterimol/B2: 3.61374	Sterimol/B3: 3.78884
Sterimol/B4: 5.72902	Sterimol/L: 20.1954

Surface and Volume Properties
Accessible surface: 643.513	Positive charged surface: 373.415	Negative charged surface: 270.098	Volume: 343.25
Hydrophobic surface: 484.415	Hydrophilic surface: 159.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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.