MMsINC Database Search


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MMsINC code: MMs01632726

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1cc(N)c(cc1)C)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.347 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.69386	SlogP: 5.35314	Reactive groups: 0

Topological Properties
Globularity: 0.0213304	Sterimol/B1: 2.30411	Sterimol/B2: 2.71141	Sterimol/B3: 3.40918
Sterimol/B4: 11.9087	Sterimol/L: 17.5124

Surface and Volume Properties
Accessible surface: 647.869	Positive charged surface: 373.027	Negative charged surface: 265.526	Volume: 366.75
Hydrophobic surface: 551.329	Hydrophilic surface: 96.54

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