MMsINC Database Search


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MMsINC code: MMs00715144

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NCc1cccnc1)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C24H21N3O/c1-16-9-10-19(12-17(16)2)23-13-21(20-7-3-4-8-22(20)27-23)24(28)26-15-18-6-5-11-25-14-18/h3-14H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.87 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -5.97233	SlogP: 5.11004	Reactive groups: 0

Topological Properties
Globularity: 0.0324583	Sterimol/B1: 2.46572	Sterimol/B2: 3.59005	Sterimol/B3: 3.62629
Sterimol/B4: 11.8191	Sterimol/L: 15.4023

Surface and Volume Properties
Accessible surface: 654.768	Positive charged surface: 395.467	Negative charged surface: 249.259	Volume: 368.75
Hydrophobic surface: 584.107	Hydrophilic surface: 70.661

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

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Ions/Tautomers related molecules: no related molecules available.