MMsINC Database Search


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MMsINC code: MMs00873795

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C(c1cc2nc([nH]c2cc1)-c1ccc(NC(=O)C(C)C)cc1)c1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-15(2)24(29)25-19-11-8-17(9-12-19)23-26-20-13-10-18(14-21(20)27-23)22(28)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,25,29)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.903 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -7.17604	SlogP: 5.0554	Reactive groups: 0

Topological Properties
Globularity: 0.0139582	Sterimol/B1: 2.97492	Sterimol/B2: 3.19643	Sterimol/B3: 3.51943
Sterimol/B4: 7.55202	Sterimol/L: 21.5473

Surface and Volume Properties
Accessible surface: 681.324	Positive charged surface: 392.998	Negative charged surface: 288.326	Volume: 375
Hydrophobic surface: 540.638	Hydrophilic surface: 140.686

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.