MMsINC Database Search


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MMsINC code: MMs01926664

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)c1cccnc1)c1cc(ccc1)C)C

InChI:

InChI=1/C24H21N3O2/c1-16-5-3-7-21(11-16)27(24(29)19-6-4-10-25-14-19)15-20-13-18-9-8-17(2)12-22(18)26-23(20)28/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)=133.043 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.57282	SlogP: 4.38094	Reactive groups: 0

Topological Properties
Globularity: 0.121327	Sterimol/B1: 2.49739	Sterimol/B2: 4.05532	Sterimol/B3: 4.86098
Sterimol/B4: 9.82712	Sterimol/L: 16.496

Surface and Volume Properties
Accessible surface: 634.785	Positive charged surface: 408.803	Negative charged surface: 225.981	Volume: 371.875
Hydrophobic surface: 544.348	Hydrophilic surface: 90.437

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.