MMsINC Database Search


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MMsINC code: MMs01034098

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NC1(N=C2N(C=CC(=C2)C)C1=O)Cc1ccccc1

InChI:

InChI=1/C23H21N3O3/c1-16-12-13-26-20(14-16)24-23(22(26)28,15-17-6-4-3-5-7-17)25-21(27)18-8-10-19(29-2)11-9-18/h3-14H,15H2,1-2H3,(H,25,27)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.116 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.42185	SlogP: 3.07827	Reactive groups: 0

Topological Properties
Globularity: 0.147854	Sterimol/B1: 2.52016	Sterimol/B2: 2.67914	Sterimol/B3: 6.06822
Sterimol/B4: 8.85555	Sterimol/L: 17.5536

Surface and Volume Properties
Accessible surface: 656.306	Positive charged surface: 388.958	Negative charged surface: 267.348	Volume: 369.625
Hydrophobic surface: 582.826	Hydrophilic surface: 73.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.