MMsINC Database Search


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MMsINC code: MMs00759577

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O=C(N)c1ccccc1NC(=O)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C24H19N3O2/c1-15-7-6-8-16(13-15)22-14-19(17-9-2-4-11-20(17)26-22)24(29)27-21-12-5-3-10-18(21)23(25)28/h2-14H,1H3,(H2,25,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.144 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -7.06463	SlogP: 4.56142	Reactive groups: 0

Topological Properties
Globularity: 0.0250623	Sterimol/B1: 3.08624	Sterimol/B2: 3.32264	Sterimol/B3: 4.04043
Sterimol/B4: 9.0924	Sterimol/L: 17.5003

Surface and Volume Properties
Accessible surface: 647.481	Positive charged surface: 356.933	Negative charged surface: 280.378	Volume: 366.875
Hydrophobic surface: 517.742	Hydrophilic surface: 129.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.