MMsINC Database Search


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MMsINC code: MMs00247427

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(=Nc2c1cc(NC(=O)c1cccnc1)cc2)C

InChI:

InChI=1/C23H20N4O2/c1-15-5-7-17(8-6-15)14-27-16(2)25-21-10-9-19(12-20(21)23(27)29)26-22(28)18-4-3-11-24-13-18/h3-13H,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.107 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -5.04649	SlogP: 4.61462	Reactive groups: 0

Topological Properties
Globularity: 0.0488371	Sterimol/B1: 2.22699	Sterimol/B2: 2.3805	Sterimol/B3: 5.52883
Sterimol/B4: 8.81859	Sterimol/L: 18.6103

Surface and Volume Properties
Accessible surface: 651.471	Positive charged surface: 408.811	Negative charged surface: 242.66	Volume: 371
Hydrophobic surface: 545.432	Hydrophilic surface: 106.039

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.