MMsINC Database Search


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MMsINC code: MMs02611312

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1ccccc1CNC(=O)c1nc2c(cc1)cncc2-c1ccc(OC)cc1

InChI:

InChI=1/C24H21N3O3/c1-29-19-10-7-16(8-11-19)20-15-25-13-18-9-12-21(27-23(18)20)24(28)26-14-17-5-3-4-6-22(17)30-2/h3-13,15H,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.586 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.30937	SlogP: 4.5104	Reactive groups: 0

Topological Properties
Globularity: 0.157731	Sterimol/B1: 2.29595	Sterimol/B2: 4.76625	Sterimol/B3: 4.93729
Sterimol/B4: 9.64204	Sterimol/L: 15.1652

Surface and Volume Properties
Accessible surface: 632.691	Positive charged surface: 432.097	Negative charged surface: 190.736	Volume: 386.5
Hydrophobic surface: 544.847	Hydrophilic surface: 87.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.