MMsINC Database Search


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MMsINC code: MMs01558475

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NC1=N\C(=N\c2ccc(cc2C)C)\c2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C24H21N3O/c1-15-8-11-18(12-9-15)24(28)27-23-20-7-5-4-6-19(20)22(26-23)25-21-13-10-16(2)14-17(21)3/h4-14H,1-3H3,(H,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.484 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -7.31764	SlogP: 4.88036	Reactive groups: 0

Topological Properties
Globularity: 0.041843	Sterimol/B1: 3.73476	Sterimol/B2: 3.82394	Sterimol/B3: 4.96542
Sterimol/B4: 9.51386	Sterimol/L: 16.8829

Surface and Volume Properties
Accessible surface: 669.227	Positive charged surface: 395.328	Negative charged surface: 273.899	Volume: 370.75
Hydrophobic surface: 620.251	Hydrophilic surface: 48.976

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.