MMsINC Database Search


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MMsINC code: MMs00964999

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.561 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -4.61127	SlogP: 4.5784	Reactive groups: 0

Topological Properties
Globularity: 0.0437112	Sterimol/B1: 2.22933	Sterimol/B2: 2.49942	Sterimol/B3: 4.72958
Sterimol/B4: 11.9257	Sterimol/L: 16.8815

Surface and Volume Properties
Accessible surface: 673.189	Positive charged surface: 450.03	Negative charged surface: 218.11	Volume: 370.25
Hydrophobic surface: 579.893	Hydrophilic surface: 93.296

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.